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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:01:15 UTC

Update Date

2021-09-26 23:01:15 UTC

HMDB ID

HMDB0250047

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

Description

N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N3-cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109012D          

 28 32  0  0  0  0            999 V2000
    7.9647    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

HMDB0250047
     RDKit          3D
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-d...
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.9578   -1.9021    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.4148    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    0.0738    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.2619    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    1.0628    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.6947    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    1.5373   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.1802   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    1.3184   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.4272   -2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.2066   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.3499   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.1012   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.8441   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.6331   -2.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -1.0335   -0.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.3323    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -0.5490    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -1.5469    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -1.8135    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -1.0637    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.5813    1.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.8267    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    1.7766    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.0286    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.3071   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.7193   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    0.0967   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -2.4669    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.1566    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.2457    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -0.1615    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0999   -0.7854    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078    0.8399    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    0.4397    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.2090    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    2.3259    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    2.4067   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    3.1648   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    0.1847   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.9747   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.5500   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -1.2770   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.0067    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -2.4073    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367   -2.8438    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -1.3115    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677   -1.5297   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020   -0.0019    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    2.3212    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.7648    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.5997   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.5418   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv1652309112109012D          

 28 32  0  0  0  0            999 V2000
    7.9647    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250047

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=C(CN2C=CC3=C2C=CC2=C3C(N)=NC(NC3CC3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N5/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27)

> <INCHI_KEY>
AVXQPEKZIGPIJW-UHFFFAOYSA-N

> <FORMULA>
C23H25N5

> <MOLECULAR_WEIGHT>
371.488

> <EXACT_MASS>
371.210995825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87722935280546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-cyclopropyl-7-{[4-(propan-2-yl)phenyl]methyl}-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.099643127

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.388304729767082

> <JCHEM_PKA_STRONGEST_BASIC>
5.751858892878955

> <JCHEM_POLAR_SURFACE_AREA>
68.76

> <JCHEM_REFRACTIVITY>
115.952

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N3-cyclopropyl-7-[(4-isopropylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250047
     RDKit          3D
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-d...
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.9578   -1.9021    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.4148    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    0.0738    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.2619    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    1.0628    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.6947    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    1.5373   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.1802   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    1.3184   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.4272   -2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.2066   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.3499   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.1012   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.8441   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.6331   -2.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -1.0335   -0.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.3323    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -0.5490    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -1.5469    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -1.8135    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -1.0637    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.5813    1.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.8267    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    1.7766    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.0286    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.3071   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.7193   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    0.0967   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -2.4669    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.1566    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.2457    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -0.1615    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0999   -0.7854    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078    0.8399    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    0.4397    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.2090    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    2.3259    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    2.4067   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    3.1648   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    0.1847   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.9747   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.5500   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -1.2770   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.0067    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -2.4073    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367   -2.8438    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -1.3115    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677   -1.5297   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020   -0.0019    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    2.3212    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.7648    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.5997   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.5418   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.867   1.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.691   0.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.964  -0.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.242   1.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.066   0.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.617   0.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.344   2.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.520   3.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.969   2.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.895   2.610   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.719   1.616   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.522  -0.539   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.606   2.127   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -1.745   0.866   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.473   2.223   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.782   3.035   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.425   3.763   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.790  -1.944   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25                                                       
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0250047
HETATM    1  C1  UNL     1      -5.958  -1.902   1.468  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.037  -0.415   1.719  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.407   0.074   1.245  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.970   0.262   0.918  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.035   1.063   1.518  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.041   1.695   0.782  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.962   1.537  -0.577  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.931   2.180  -1.401  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.755   1.318  -1.567  1.00  0.00           N  
HETATM   10  C9  UNL     1      -0.633   0.427  -2.549  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.607  -0.207  -2.379  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.193   0.350  -1.267  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.413   0.101  -0.650  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.295  -0.844  -1.125  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.040  -1.633  -2.265  1.00  0.00           N  
HETATM   16  N3  UNL     1       4.466  -1.034  -0.472  1.00  0.00           N  
HETATM   17  C14 UNL     1       4.796  -0.332   0.619  1.00  0.00           C  
HETATM   18  N4  UNL     1       6.022  -0.549   1.279  1.00  0.00           N  
HETATM   19  C15 UNL     1       6.941  -1.547   0.769  1.00  0.00           C  
HETATM   20  C16 UNL     1       8.234  -1.814   1.420  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.182  -1.064   0.122  1.00  0.00           C  
HETATM   22  N5  UNL     1       3.945   0.581   1.078  1.00  0.00           N  
HETATM   23  C18 UNL     1       2.754   0.827   0.480  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.878   1.777   0.964  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.667   2.029   0.358  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.324   1.307  -0.768  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.920   0.719  -1.176  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.899   0.097  -0.450  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.516  -2.467   2.245  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.369  -2.157   0.474  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.892  -2.246   1.507  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.924  -0.162   2.771  1.00  0.00           H  
HETATM   33  H5  UNL     1      -8.100  -0.785   1.310  1.00  0.00           H  
HETATM   34  H6  UNL     1      -7.808   0.840   1.966  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.355   0.440   0.217  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.064   1.209   2.574  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.311   2.326   1.278  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.304   2.407  -2.408  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.624   3.165  -0.963  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.320   0.185  -3.360  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.010  -0.975  -3.002  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.557  -2.550  -2.148  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.350  -1.277  -3.200  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.284  -0.007   2.129  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.423  -2.407   0.288  1.00  0.00           H  
HETATM   46  H18 UNL     1       8.637  -2.844   1.334  1.00  0.00           H  
HETATM   47  H19 UNL     1       8.518  -1.311   2.349  1.00  0.00           H  
HETATM   48  H20 UNL     1       8.468  -1.530  -0.823  1.00  0.00           H  
HETATM   49  H21 UNL     1       8.502  -0.002   0.205  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.167   2.321   1.836  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.041   2.765   0.707  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.852   0.600  -2.244  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.646  -0.542  -0.926  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5    5   28
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   27
CONECT    8    9   38   39
CONECT    9   10   26
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13   13   26
CONECT   13   14   23
CONECT   14   15   16   16
CONECT   15   42   43
CONECT   16   17
CONECT   17   18   22   22
CONECT   18   19   44
CONECT   19   20   21   45
CONECT   20   21   46   47
CONECT   21   48   49
CONECT   22   23
CONECT   23   24   24
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   27   28   28   52
CONECT   28   53
END

HMDB0250047
     RDKit          3D
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-d...
 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.9578   -1.9021    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.4148    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    0.0738    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.2619    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    1.0628    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.6947    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    1.5373   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.1802   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    1.3184   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.4272   -2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.2066   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.3499   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.1012   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.8441   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.6331   -2.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -1.0335   -0.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.3323    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -0.5490    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -1.5469    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -1.8135    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -1.0637    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.5813    1.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.8267    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    1.7766    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.0286    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.3071   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.7193   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    0.0967   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -2.4669    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.1566    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.2457    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -0.1615    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0999   -0.7854    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8078    0.8399    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    0.4397    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.2090    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    2.3259    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    2.4067   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    3.1648   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    0.1847   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.9747   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.5500   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -1.2770   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.0067    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -2.4073    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367   -2.8438    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -1.3115    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677   -1.5297   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020   -0.0019    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    2.3212    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.7648    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.5997   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.5418   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N3-Cyclopropyl-7-((4-(1-methylethyl)phenyl)methyl)-7H-pyrrolo(3, 2-F)quinazoline-1,3-diamine	MeSH

Chemical Formula

C₂₃H₂₅N₅

Average Molecular Weight

371.488

Monoisotopic Molecular Weight

371.210995825

IUPAC Name

N3-cyclopropyl-7-{[4-(propan-2-yl)phenyl]methyl}-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

Traditional Name

N3-cyclopropyl-7-[(4-isopropylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(CN2C=CC3=C2C=CC2=C3C(N)=NC(NC3CC3)=N2)C=C1

InChI Identifier

InChI=1S/C23H25N5/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27)

InChI Key

AVXQPEKZIGPIJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
P-cymene
N-alkylindole
Aromatic monoterpenoid
Monoterpenoid
Cumene
Indole
Indole or derivatives
Phenylpropane
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Substituted pyrrole
Pyrimidine
Heteroaromatic compound
Pyrrole
Azacycle
Secondary amine
Organonitrogen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.29	ALOGPS
logP	5.1	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.95 m³·mol⁻¹	ChemAxon
Polarizability	42.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.625	30932474
DeepCCS	[M-H]-	196.267	30932474
DeepCCS	[M-2H]-	230.057	30932474
DeepCCS	[M+Na]+	205.285	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	193.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine	CC(C)C1=CC=C(CN2C=CC3=C2C=CC2=C3C(N)=NC(NC3CC3)=N2)C=C1	4738.6	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine	CC(C)C1=CC=C(CN2C=CC3=C2C=CC2=C3C(N)=NC(NC3CC3)=N2)C=C1	3342.8	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine	CC(C)C1=CC=C(CN2C=CC3=C2C=CC2=C3C(N)=NC(NC3CC3)=N2)C=C1	3665.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3726.7	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3248.7	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	4523.1	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	3674.7	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	3251.4	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	4532.8	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C)[Si](C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3582.5	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C)[Si](C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3394.7	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C)[Si](C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	4281.1	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	3605.9	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	3329.0	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	4274.1	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,3TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C)[Si](C)(C)C)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	3531.2	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,3TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C)[Si](C)(C)C)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	3458.3	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,3TMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C)[Si](C)(C)C)=NC(N(C5CC5)[Si](C)(C)C)=NC4=CC=C32)C=C1	4063.3	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C(C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3886.2	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C(C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3476.4	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C(C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	4553.1	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TBDMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	3843.7	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TBDMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	3445.7	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,1TBDMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	4534.0	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3946.3	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	3758.5	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(NC5CC5)=NC4=CC=C32)C=C1	4351.3	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TBDMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C(C)(C)C)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	3930.2	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TBDMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C(C)(C)C)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	3726.9	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,2TBDMS,isomer #2	CC(C)C1=CC=C(CN2C=CC3=C4C(N[Si](C)(C)C(C)(C)C)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	4355.8	Standard polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,3TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	4045.9	Semi standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,3TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	3972.3	Standard non polar	33892256
N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine,3TBDMS,isomer #1	CC(C)C1=CC=C(CN2C=CC3=C4C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N(C5CC5)[Si](C)(C)C(C)(C)C)=NC4=CC=C32)C=C1	4206.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-3977000000-c49d9f075b9cff4b3b7d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine 10V, Positive-QTOF	splash10-00di-0009000000-6c72032e14f32815276f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine 20V, Positive-QTOF	splash10-00di-1109000000-c44b017c252dec8fe39c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine 40V, Positive-QTOF	splash10-001u-8898000000-16da016324020a9858e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine 10V, Negative-QTOF	splash10-00di-0009000000-18d953a01922b5fc4d7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine 20V, Negative-QTOF	splash10-00di-0129000000-34d32de5aad243416bd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine 40V, Negative-QTOF	splash10-001i-0911000000-8ad3830a92e47dea6058	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3466882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4259181

PDB ID

Not Available

ChEBI ID

94998

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (HMDB0250047)

MOL for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

3D MOL for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

3D SDF for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

3D-SDF for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

PDB for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

3D PDB for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

SMILES for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

INCHI for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

Structure for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

3D Structure for HMDB0250047 (N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra