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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:44:43 UTC

Update Date

2021-09-24 19:44:43 UTC

HMDB ID

HMDB0304841

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mobocertinib

Description

Mobocertinib belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring. Based on a literature review very few articles have been published on Mobocertinib.

Structure

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


  Mrv1652309242121452D          

 43 46  0  0  0  0            999 V2000
    1.8097    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0304841
     RDKit          3D
Mobocertinib
 82 85  0  0  0  0  0  0  0  0999 V2000
    2.5250    4.2063    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    3.6094    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    2.1789    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.7755    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.2764    1.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.1168    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.8777    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.2573    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -3.0530    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.5985    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6009   -3.1960   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 82  1  0
M  END


  Mrv1652309242121452D          

 43 46  0  0  0  0            999 V2000
    1.8097    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    4.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    5.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    6.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    6.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    7.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    7.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    7.7427    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304841

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)

> <INCHI_KEY>
AZSRSNUQCUDCGG-UHFFFAOYSA-N

> <FORMULA>
C32H39N7O4

> <MOLECULAR_WEIGHT>
585.709

> <EXACT_MASS>
585.306352764

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.19918691453712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.263841432666669

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.190525131424515

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.784893780413366

> <JCHEM_PKA_STRONGEST_BASIC>
8.86733582866847

> <JCHEM_POLAR_SURFACE_AREA>
113.85

> <JCHEM_REFRACTIVITY>
171.51619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304841
     RDKit          3D
Mobocertinib
 82 85  0  0  0  0  0  0  0  0999 V2000
    2.5250    4.2063    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    3.6094    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    2.1789    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.7755    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.2764    1.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.1168    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.8777    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.2573    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -3.0530    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.5985    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -3.5073   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -3.1960   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -1.8728   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.5237   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -0.3631   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -2.5291   -0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -2.1971   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584   -2.9047   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160   -2.5945   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.9555   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.4618    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    1.0117    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    2.3431    0.9002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    3.2505    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    2.7091   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    3.9527   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    4.0467   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.8838   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    1.6366   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.5442   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -1.3337    0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.9281    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -4.2922    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -4.9851    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -2.1851    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -0.8128    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -0.1463    1.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.6044    2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -0.2241    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.0774   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    0.8057   -0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    0.5210   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768    1.7546   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    5.2900    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    3.7124    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    4.2490    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.7476    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.3478    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -4.1158    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -3.9143   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0904   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2511   -2.6709    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687   -3.9804   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188   -2.5344   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6987   -3.5765   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8710   -1.8100   -3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215   -2.7117   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.4358    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    3.9234    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    2.6962    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589    3.8841    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    4.8468   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    5.0203   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.9481   -3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    0.7184   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -6.0895    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -4.7204    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -4.7151    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -2.7192    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.7807    3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.5876    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    0.1307    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998   -0.5126    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.0712   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    1.8085    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    1.4109   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    1.1806    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792    0.6310   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -0.5452    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    1.9264   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    1.3044   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    2.6974   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  2  0
  8 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 36  6  1  0
 31 10  1  0
 30 21  1  0
 30 25  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 12 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
 43 81  1  0
 43 82  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       3.378   5.985   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.902   7.450   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.396   7.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.365   6.626   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.841   5.161   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.696   4.337   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.805  -0.881   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.787   0.904   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.817  -0.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.341  -1.705   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.324   0.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.287   2.552   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.141   6.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.617   8.411   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.123   8.731   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.154   7.586   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.660   7.907   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.678   6.122   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.586   9.555   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.920   9.235   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -1.062  11.020   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.569  11.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.032  12.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.508  13.629   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.523  14.773   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       0.047  16.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.029  14.453   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16    6                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    4   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   29   36   37                                                  
CONECT   36   35    3                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0304841
HETATM    1  C1  UNL     1       2.525   4.206   1.217  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.377   3.609   1.076  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.147   2.179   0.978  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.021   1.775   0.840  1.00  0.00           O  
HETATM    5  N1  UNL     1       2.219   1.276   1.039  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.208  -0.117   0.962  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.092  -0.878   0.670  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.099  -2.257   0.561  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.027  -3.053   0.254  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.348  -2.599   0.066  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.331  -3.507  -0.235  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.601  -3.196  -0.426  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.005  -1.873  -0.322  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.397  -1.524  -0.577  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.864  -0.363  -0.563  1.00  0.00           O  
HETATM   16  O3  UNL     1      -6.339  -2.529  -0.869  1.00  0.00           O  
HETATM   17  C11 UNL     1      -7.670  -2.197  -1.121  1.00  0.00           C  
HETATM   18  C12 UNL     1      -8.558  -2.905  -0.130  1.00  0.00           C  
HETATM   19  C13 UNL     1      -8.116  -2.595  -2.514  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.038  -0.956  -0.021  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.380   0.462   0.107  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.243   1.012   1.058  1.00  0.00           C  
HETATM   23  N4  UNL     1      -4.289   2.343   0.900  1.00  0.00           N  
HETATM   24  C17 UNL     1      -5.082   3.250   1.709  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.492   2.709  -0.118  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.209   3.953  -0.665  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.342   4.047  -1.732  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.786   2.884  -2.215  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.051   1.637  -1.689  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.925   1.544  -0.614  1.00  0.00           C  
HETATM   31  N5  UNL     1      -1.774  -1.334   0.158  1.00  0.00           N  
HETATM   32  C24 UNL     1       2.297  -2.928   0.756  1.00  0.00           C  
HETATM   33  O4  UNL     1       2.406  -4.292   0.668  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.622  -4.985   0.863  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.415  -2.185   1.047  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.395  -0.813   1.153  1.00  0.00           C  
HETATM   37  N6  UNL     1       4.592  -0.146   1.480  1.00  0.00           N  
HETATM   38  C28 UNL     1       4.706   0.604   2.701  1.00  0.00           C  
HETATM   39  C29 UNL     1       5.716  -0.224   0.590  1.00  0.00           C  
HETATM   40  C30 UNL     1       6.062   1.077  -0.089  1.00  0.00           C  
HETATM   41  N7  UNL     1       7.215   0.806  -0.942  1.00  0.00           N  
HETATM   42  C31 UNL     1       8.395   0.521  -0.184  1.00  0.00           C  
HETATM   43  C32 UNL     1       7.377   1.755  -2.001  1.00  0.00           C  
HETATM   44  H1  UNL     1       2.562   5.290   1.278  1.00  0.00           H  
HETATM   45  H2  UNL     1       3.472   3.712   1.282  1.00  0.00           H  
HETATM   46  H3  UNL     1       0.472   4.249   1.024  1.00  0.00           H  
HETATM   47  H4  UNL     1       3.180   1.748   1.149  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.175  -0.348   0.514  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.104  -4.116   0.144  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.379  -3.914  -0.664  1.00  0.00           H  
HETATM   51  H8  UNL     1      -7.855  -1.090  -1.056  1.00  0.00           H  
HETATM   52  H9  UNL     1      -8.251  -2.671   0.907  1.00  0.00           H  
HETATM   53  H10 UNL     1      -8.469  -3.980  -0.315  1.00  0.00           H  
HETATM   54  H11 UNL     1      -9.619  -2.534  -0.226  1.00  0.00           H  
HETATM   55  H12 UNL     1      -7.699  -3.577  -2.833  1.00  0.00           H  
HETATM   56  H13 UNL     1      -7.871  -1.810  -3.258  1.00  0.00           H  
HETATM   57  H14 UNL     1      -9.221  -2.712  -2.484  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.780   0.436   1.806  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.440   3.923   2.316  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.771   2.696   2.388  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.759   3.884   1.062  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.663   4.847  -0.263  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.098   5.020  -2.189  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.097   2.948  -3.062  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.634   0.718  -2.045  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.452  -6.089   0.926  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.388  -4.720   0.104  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.064  -4.715   1.860  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.357  -2.719   1.201  1.00  0.00           H  
HETATM   70  H27 UNL     1       3.741   0.781   3.224  1.00  0.00           H  
HETATM   71  H28 UNL     1       5.154   1.588   2.464  1.00  0.00           H  
HETATM   72  H29 UNL     1       5.448   0.131   3.408  1.00  0.00           H  
HETATM   73  H30 UNL     1       6.600  -0.513   1.236  1.00  0.00           H  
HETATM   74  H31 UNL     1       5.627  -1.071  -0.140  1.00  0.00           H  
HETATM   75  H32 UNL     1       6.309   1.809   0.715  1.00  0.00           H  
HETATM   76  H33 UNL     1       5.242   1.411  -0.747  1.00  0.00           H  
HETATM   77  H34 UNL     1       8.455   1.181   0.724  1.00  0.00           H  
HETATM   78  H35 UNL     1       9.279   0.631  -0.844  1.00  0.00           H  
HETATM   79  H36 UNL     1       8.384  -0.545   0.147  1.00  0.00           H  
HETATM   80  H37 UNL     1       6.369   1.926  -2.444  1.00  0.00           H  
HETATM   81  H38 UNL     1       8.012   1.304  -2.786  1.00  0.00           H  
HETATM   82  H39 UNL     1       7.785   2.697  -1.579  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4    5
CONECT    5    6   47
CONECT    6    7    7   36
CONECT    7    8   48
CONECT    8    9   32   32
CONECT    9   10   49
CONECT   10   11   11   31
CONECT   11   12
CONECT   12   13   13   50
CONECT   13   14   20
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   19   51
CONECT   18   52   53   54
CONECT   19   55   56   57
CONECT   20   21   31   31
CONECT   21   22   22   30
CONECT   22   23   58
CONECT   23   24   25
CONECT   24   59   60   61
CONECT   25   26   26   30
CONECT   26   27   62
CONECT   27   28   28   63
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   32   33   35
CONECT   33   34
CONECT   34   66   67   68
CONECT   35   36   36   69
CONECT   36   37
CONECT   37   38   39
CONECT   38   70   71   72
CONECT   39   40   73   74
CONECT   40   41   75   76
CONECT   41   42   43
CONECT   42   77   78   79
CONECT   43   80   81   82
END

HMDB0304841
     RDKit          3D
Mobocertinib
 82 85  0  0  0  0  0  0  0  0999 V2000
    2.5250    4.2063    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    3.6094    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    2.1789    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.7755    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.2764    1.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.1168    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.8777    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.2573    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -3.0530    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.5985    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -3.5073   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -3.1960   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -1.8728   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.5237   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -0.3631   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -2.5291   -0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -2.1971   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584   -2.9047   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160   -2.5945   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.9555   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.4618    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    1.0117    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    2.3431    0.9002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    3.2505    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    2.7091   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    3.9527   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    4.0467   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.8838   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    1.6366   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.5442   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -1.3337    0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.9281    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -4.2922    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -4.9851    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -2.1851    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -0.8128    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -0.1463    1.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.6044    2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -0.2241    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.0774   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    0.8057   -0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    0.5210   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768    1.7546   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    5.2900    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    3.7124    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    4.2490    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.7476    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.3478    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -4.1158    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -3.9143   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0904   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2511   -2.6709    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687   -3.9804   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188   -2.5344   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6987   -3.5765   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8710   -1.8100   -3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215   -2.7117   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.4358    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    3.9234    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    2.6962    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589    3.8841    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    4.8468   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    5.0203   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.9481   -3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    0.7184   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -6.0895    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -4.7204    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -4.7151    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -2.7192    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.7807    3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.5876    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    0.1307    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998   -0.5126    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.0712   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    1.8085    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    1.4109   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    1.1806    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792    0.6310   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -0.5452    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    1.9264   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    1.3044   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    2.6974   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  2  0
  8 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 36  6  1  0
 31 10  1  0
 30 21  1  0
 30 25  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 12 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
 43 81  1  0
 43 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉N₇O₄

Average Molecular Weight

585.709

Monoisotopic Molecular Weight

585.306352764

IUPAC Name

propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate

Traditional Name

isopropyl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C

InChI Identifier

InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)

InChI Key

AZSRSNUQCUDCGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

2'-Aminoanilides

Alternative Parents

Substituents

2'-aminoanilide
N-alkylindole
Aminophenyl ether
Methoxyaniline
Pyrimidine-5-carboxylic acid or derivatives
Pyrimidine-5-carboxylic acid
Indole or derivatives
Indole
Phenoxy compound
Methoxybenzene
Aniline or substituted anilines
Dialkylarylamine
N-arylamide
Tertiary aliphatic/aromatic amine
Phenol ether
Anisole
Aminopyrimidine
Alkyl aryl ether
Substituted pyrrole
Pyrimidine
N-methylpyrrole
Acrylic acid or derivatives
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	4.92	ALOGPS
logP	5.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.85 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	171.52 m³·mol⁻¹	ChemAxon
Polarizability	64.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	242.888	32859911
AllCCS	[M+H-H2O]+	241.544	32859911
AllCCS	[M+Na]+	244.45	32859911
AllCCS	[M+NH4]+	244.106	32859911
AllCCS	[M-H]-	239.825	32859911
AllCCS	[M+Na-2H]-	242.035	32859911
AllCCS	[M+HCOO]-	244.601	32859911
DeepCCS	[M+H]+	238.216	30932474
DeepCCS	[M-H]-	236.386	30932474
DeepCCS	[M-2H]-	269.627	30932474
DeepCCS	[M+Na]+	243.957	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mobocertinib,1TMS,isomer #1	C=CC(=O)NC1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C)=C(OC)C=C1N(C)CCN(C)C	4600.3	Semi standard non polar	33892256
Mobocertinib,1TMS,isomer #1	C=CC(=O)NC1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C)=C(OC)C=C1N(C)CCN(C)C	4237.1	Standard non polar	33892256
Mobocertinib,1TMS,isomer #1	C=CC(=O)NC1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C)=C(OC)C=C1N(C)CCN(C)C	6062.1	Standard polar	33892256
Mobocertinib,1TMS,isomer #2	C=CC(=O)N(C1=CC(NC2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C	4504.9	Semi standard non polar	33892256
Mobocertinib,1TMS,isomer #2	C=CC(=O)N(C1=CC(NC2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C	4101.4	Standard non polar	33892256
Mobocertinib,1TMS,isomer #2	C=CC(=O)N(C1=CC(NC2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C	6218.5	Standard polar	33892256
Mobocertinib,2TMS,isomer #1	C=CC(=O)N(C1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C	4369.9	Semi standard non polar	33892256
Mobocertinib,2TMS,isomer #1	C=CC(=O)N(C1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C	4018.0	Standard non polar	33892256
Mobocertinib,2TMS,isomer #1	C=CC(=O)N(C1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C	5608.2	Standard polar	33892256
Mobocertinib,1TBDMS,isomer #1	C=CC(=O)NC1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C(C)(C)C)=C(OC)C=C1N(C)CCN(C)C	4754.7	Semi standard non polar	33892256
Mobocertinib,1TBDMS,isomer #1	C=CC(=O)NC1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C(C)(C)C)=C(OC)C=C1N(C)CCN(C)C	4357.1	Standard non polar	33892256
Mobocertinib,1TBDMS,isomer #1	C=CC(=O)NC1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C(C)(C)C)=C(OC)C=C1N(C)CCN(C)C	6028.1	Standard polar	33892256
Mobocertinib,1TBDMS,isomer #2	C=CC(=O)N(C1=CC(NC2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C(C)(C)C	4650.6	Semi standard non polar	33892256
Mobocertinib,1TBDMS,isomer #2	C=CC(=O)N(C1=CC(NC2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C(C)(C)C	4230.0	Standard non polar	33892256
Mobocertinib,1TBDMS,isomer #2	C=CC(=O)N(C1=CC(NC2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C(C)(C)C	6201.5	Standard polar	33892256
Mobocertinib,2TBDMS,isomer #1	C=CC(=O)N(C1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C(C)(C)C)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C(C)(C)C	4651.2	Semi standard non polar	33892256
Mobocertinib,2TBDMS,isomer #1	C=CC(=O)N(C1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C(C)(C)C)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C(C)(C)C	4251.8	Standard non polar	33892256
Mobocertinib,2TBDMS,isomer #1	C=CC(=O)N(C1=CC(N(C2=NC=C(C(=O)OC(C)C)C(C3=CN(C)C4=CC=CC=C34)=N2)[Si](C)(C)C(C)(C)C)=C(OC)C=C1N(C)CCN(C)C)[Si](C)(C)C(C)(C)C	5613.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mobocertinib 10V, Positive-QTOF	splash10-001u-0000290000-2db6c84af07fb63761e1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mobocertinib 20V, Positive-QTOF	splash10-008c-1000930000-110cd4a9d63b66a1cf29	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mobocertinib 40V, Positive-QTOF	splash10-05fr-3000900000-2197d90690ed75286218	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mobocertinib 10V, Negative-QTOF	splash10-001i-0000190000-069ebc84d2eeeb2d8d19	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mobocertinib 20V, Negative-QTOF	splash10-01ss-0000940000-b4f277f6fc650c3156d0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mobocertinib 40V, Negative-QTOF	splash10-005a-0000930000-eb48b8650c08bc91f762	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

84455481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118607832

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

Not Available

Showing metabocard for Mobocertinib (HMDB0304841)

MOL for HMDB0304841 (Mobocertinib)

3D MOL for HMDB0304841 (Mobocertinib)

3D SDF for HMDB0304841 (Mobocertinib)

3D-SDF for HMDB0304841 (Mobocertinib)

PDB for HMDB0304841 (Mobocertinib)

3D PDB for HMDB0304841 (Mobocertinib)

SMILES for HMDB0304841 (Mobocertinib)

INCHI for HMDB0304841 (Mobocertinib)

Structure for HMDB0304841 (Mobocertinib)

3D Structure for HMDB0304841 (Mobocertinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra