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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:15:17 UTC

Update Date

2021-09-26 23:09:05 UTC

HMDB ID

HMDB0254804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

Description

4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaene-9-thiol belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review very few articles have been published on 4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaene-9-thiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione 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


  Mrv1652309112116152D          

 34 37  0  0  0  0            999 V2000
   -0.4254   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -4.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -4.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -5.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -5.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -6.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -2.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.6361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -1.4880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -2.1809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.5493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
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 23 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END

HMDB0254804
     RDKit          3D
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethy...
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1986   -1.6254    2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.6719    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -0.2817    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.6304    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.1182    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    2.0276   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    1.1711   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.1285   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.8974   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -1.2930   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -0.2871   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    0.7635    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1619    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.6728    0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.1304    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.2730    1.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.9901    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    1.5289    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.3140    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.3425    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.2845   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -0.9639   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.5438   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628   -1.4843   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6587    0.5280   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0580   -1.6093    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 59  1  0
M  END


  Mrv1652309112116152D          

 34 37  0  0  0  0            999 V2000
   -0.4254   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -4.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -4.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -5.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -5.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -6.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6918   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.6361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  3 14  1  0  0  0  0
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 23 24  2  0  0  0  0
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 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254804

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCC1=CC(NC2=NC=C3CC(=S)NC4=C(C=CC(=C4)C(F)(F)F)C3=N2)=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)

> <INCHI_KEY>
CODBZFJPKJDNDT-UHFFFAOYSA-N

> <FORMULA>
C24H25F3N6S

> <MOLECULAR_WEIGHT>
486.56

> <EXACT_MASS>
486.181350492

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.05628459072878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaene-9-thione

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.358203885036457

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.645845478320352

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.187124387125586

> <JCHEM_PKA_STRONGEST_BASIC>
9.604827903792593

> <JCHEM_POLAR_SURFACE_AREA>
65.97

> <JCHEM_REFRACTIVITY>
133.74349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaene-9-thione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254804
     RDKit          3D
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethy...
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1986   -1.6254    2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.6719    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -0.2817    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.6304    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.1182    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    2.0276   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    1.1711   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.1285   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.8974   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -1.2930   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -0.2871   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    0.7635    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1619    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.6728    0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.1304    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.2730    1.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.9901    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    1.5289    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.3140    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.3425    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.2845   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -0.9639   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.5438   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628   -1.4843   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252   -2.0783   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622   -3.2226   -2.1058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5354   -1.1775   -2.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -2.3689   -3.8960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8188   -0.7962   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -0.2081    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    0.5131    1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915    1.6083    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    2.1163    3.3263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    2.3911    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -2.2828    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -2.3083    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.0916    3.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    0.9411    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    2.9246    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.2896   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    1.7538   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.9788    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.0151   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.7645   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444   -0.5089   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -2.2060   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.5795    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587    0.5280   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.9496   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    0.2180   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.1874   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.6093    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    2.9472    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -0.9934   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.0847   -3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455   -0.7366   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    0.1301    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    3.1108    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    3.0351    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 13  2  1  0
 20 15  1  0
 30 21  1  0
 34 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 29 56  1  0
 31 57  1  0
 34 58  1  0
 34 59  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      -0.794  -2.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.357  -3.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.397  -5.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.959  -6.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.482  -6.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.442  -5.645   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.880  -4.211   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.045  -8.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.567  -8.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.130  -9.945   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.653 -10.175   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -7.215 -11.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.613  -8.971   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.126  -4.956   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.689  -3.523   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.729  -2.319   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.291  -0.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.814  -0.656   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.157   0.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.544   1.514   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       4.544   3.054   0.000  0.00  0.00           S+0
HETATM   22  N   UNK     0       5.932   0.846   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.274  -0.656   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.314  -1.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.774  -1.860   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.212  -3.293   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.877  -3.293   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.400  -3.523   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.360  -2.319   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.797  -0.885   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.883  -2.548   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      11.405  -2.778   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       9.653  -4.071   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      10.112  -1.025   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   15                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   23                                                       
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0254804
HETATM    1  C1  UNL     1       1.199  -1.625   2.971  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.977  -0.672   2.172  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.235  -0.282   2.534  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.942   0.630   1.781  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.309   1.118   0.652  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.127   2.028  -0.255  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.324   1.171  -0.697  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.953  -0.128  -1.317  1.00  0.00           C  
HETATM    9  N2  UNL     1       6.164  -0.897  -1.644  1.00  0.00           N  
HETATM   10  C8  UNL     1       6.878  -1.293  -0.469  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.010  -0.287  -2.604  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.037   0.763   0.242  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.383  -0.162   1.050  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.149  -0.673   0.572  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.036   0.130   0.635  1.00  0.00           C  
HETATM   16  N4  UNL     1      -0.975   1.273   1.306  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.083   1.990   1.536  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.282   1.529   1.057  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.320   0.314   0.331  1.00  0.00           C  
HETATM   20  N5  UNL     1      -2.169  -0.342   0.153  1.00  0.00           N  
HETATM   21  C16 UNL     1      -4.495  -0.284  -0.288  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.127  -0.964  -1.453  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.137  -1.544  -2.171  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.463  -1.484  -1.790  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.525  -2.078  -2.639  1.00  0.00           C  
HETATM   26  F1  UNL     1      -8.062  -3.223  -2.106  1.00  0.00           F  
HETATM   27  F2  UNL     1      -8.535  -1.178  -2.930  1.00  0.00           F  
HETATM   28  F3  UNL     1      -6.963  -2.369  -3.896  1.00  0.00           F  
HETATM   29  C21 UNL     1      -6.819  -0.796  -0.612  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.802  -0.208   0.114  1.00  0.00           C  
HETATM   31  N6  UNL     1      -6.245   0.513   1.292  1.00  0.00           N  
HETATM   32  C23 UNL     1      -5.591   1.608   1.896  1.00  0.00           C  
HETATM   33  S1  UNL     1      -6.219   2.116   3.326  1.00  0.00           S  
HETATM   34  C24 UNL     1      -4.412   2.391   1.442  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.894  -2.283   3.520  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.543  -2.308   2.392  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.644  -1.092   3.817  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.915   0.941   2.048  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.465   2.925   0.243  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.508   2.290  -1.144  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.994   1.754  -1.378  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.881   0.979   0.269  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.398  -0.015  -2.292  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.348  -0.765  -0.617  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.644  -0.509  -0.157  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.496  -2.206  -0.706  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.228  -1.579   0.398  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.659   0.528  -2.155  1.00  0.00           H  
HETATM   49  H15 UNL     1       7.672  -0.950  -3.171  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.359   0.218  -3.400  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.596   1.187  -0.657  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.058  -1.609   0.146  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.055   2.947   2.114  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.075  -0.993  -1.702  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.900  -2.085  -3.092  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.845  -0.737  -0.253  1.00  0.00           H  
HETATM   57  H23 UNL     1      -7.137   0.130   1.662  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.641   3.111   0.615  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.075   3.035   2.294  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   13
CONECT    3    4
CONECT    4    5    5   38
CONECT    5    6   12
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   11
CONECT   10   45   46   47
CONECT   11   48   49   50
CONECT   12   13   13   51
CONECT   13   14
CONECT   14   15   52
CONECT   15   16   16   20
CONECT   16   17
CONECT   17   18   18   53
CONECT   18   19   34
CONECT   19   20   20   21
CONECT   21   22   22   30
CONECT   22   23   54
CONECT   23   24   24   55
CONECT   24   25   29
CONECT   25   26   27   28
CONECT   29   30   30   56
CONECT   30   31
CONECT   31   32   57
CONECT   32   33   33   34
CONECT   34   58   59
END

HMDB0254804
     RDKit          3D
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethy...
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1986   -1.6254    2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.6719    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -0.2817    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.6304    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.1182    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    2.0276   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    1.1711   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.1285   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.8974   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -1.2930   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -0.2871   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    0.7635    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1619    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.6728    0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.1304    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.2730    1.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.9901    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    1.5289    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.3140    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.3425    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.2845   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -0.9639   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.5438   -2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628   -1.4843   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252   -2.0783   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622   -3.2226   -2.1058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5354   -1.1775   -2.9303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -2.3689   -3.8960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8188   -0.7962   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -0.2081    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    0.5131    1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915    1.6083    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    2.1163    3.3263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    2.3911    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -2.2828    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -2.3083    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.0916    3.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    0.9411    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    2.9246    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.2896   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    1.7538   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.9788    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.0151   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.7645   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444   -0.5089   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -2.2060   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.5795    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587    0.5280   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.9496   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    0.2180   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.1874   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.6093    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    2.9472    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -0.9934   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.0847   -3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8455   -0.7366   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    0.1301    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    3.1108    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    3.0351    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 13  2  1  0
 20 15  1  0
 30 21  1  0
 34 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 29 56  1  0
 31 57  1  0
 34 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Trifluoromethyl-2-((5-(3-(dimethylamino)propyl)-2-methylpyridin-3-yl)amino)-5,7-dihydro-6H-pyrimido(5,4-D)(1)benzazepine-6-thione	MeSH

Chemical Formula

C₂₄H₂₅F₃N₆S

Average Molecular Weight

486.56

Monoisotopic Molecular Weight

486.181350492

IUPAC Name

4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaene-9-thione

Traditional Name

4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaene-9-thione

CAS Registry Number

Not Available

SMILES

CN(C)CCCC1=CC(NC2=NC=C3CC(=S)NC4=C(C=CC(=C4)C(F)(F)F)C3=N2)=C(C)N=C1

InChI Identifier

InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)

InChI Key

CODBZFJPKJDNDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Aminopyridine
Methylpyridine
Aminopyrimidine
Azepine
Aralkylamine
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Thiolactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Thiocarbonyl group
Alkyl halide
Alkyl fluoride
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.48	ALOGPS
logP	3.36	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.74 m³·mol⁻¹	ChemAxon
Polarizability	50.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.01	30932474
DeepCCS	[M-H]-	213.614	30932474
DeepCCS	[M-2H]-	246.498	30932474
DeepCCS	[M+Na]+	222.735	30932474
AllCCS	[M+H]+	214.4	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	212.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione	CN(C)CCCC1=CC(NC2=NC=C3CC(=S)NC4=C(C=CC(=C4)C(F)(F)F)C3=N2)=C(C)N=C1	5255.8	Standard polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione	CN(C)CCCC1=CC(NC2=NC=C3CC(=S)NC4=C(C=CC(=C4)C(F)(F)F)C3=N2)=C(C)N=C1	3734.2	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione	CN(C)CCCC1=CC(NC2=NC=C3CC(=S)NC4=C(C=CC(=C4)C(F)(F)F)C3=N2)=C(C)N=C1	3859.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)NC3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C	3609.1	Semi standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)NC3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C	3561.6	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)NC3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C	4905.8	Standard polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TMS,isomer #2	CC1=NC=C(CCCN(C)C)C=C1NC1=NC=C2CC(=S)N([Si](C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1	3585.3	Semi standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TMS,isomer #2	CC1=NC=C(CCCN(C)C)C=C1NC1=NC=C2CC(=S)N([Si](C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1	3602.9	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TMS,isomer #2	CC1=NC=C(CCCN(C)C)C=C1NC1=NC=C2CC(=S)N([Si](C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1	5077.3	Standard polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,2TMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)N([Si](C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C	3478.2	Semi standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,2TMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)N([Si](C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C	3626.3	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,2TMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)N([Si](C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C	4361.3	Standard polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TBDMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)NC3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C(C)(C)C	3753.5	Semi standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TBDMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)NC3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C(C)(C)C	3760.1	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TBDMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)NC3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C(C)(C)C	4899.2	Standard polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TBDMS,isomer #2	CC1=NC=C(CCCN(C)C)C=C1NC1=NC=C2CC(=S)N([Si](C)(C)C(C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1	3765.7	Semi standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TBDMS,isomer #2	CC1=NC=C(CCCN(C)C)C=C1NC1=NC=C2CC(=S)N([Si](C)(C)C(C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1	3802.9	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,1TBDMS,isomer #2	CC1=NC=C(CCCN(C)C)C=C1NC1=NC=C2CC(=S)N([Si](C)(C)C(C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1	5074.6	Standard polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,2TBDMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)N([Si](C)(C)C(C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C(C)(C)C	3806.3	Semi standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,2TBDMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)N([Si](C)(C)C(C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C(C)(C)C	3998.2	Standard non polar	33892256
2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione,2TBDMS,isomer #1	CC1=NC=C(CCCN(C)C)C=C1N(C1=NC=C2CC(=S)N([Si](C)(C)C(C)(C)C)C3=CC(C(F)(F)F)=CC=C3C2=N1)[Si](C)(C)C(C)(C)C	4394.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9020600000-cef75fab7ccb1cffe648	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

28490558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (HMDB0254804)

MOL for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

3D MOL for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

3D SDF for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

3D-SDF for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

PDB for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

3D PDB for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

SMILES for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

INCHI for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

Structure for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

3D Structure for HMDB0254804 (2-[[5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra