4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride

C76H67ClN16O9S2 — CID 158550294

IUPAC4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)O.Cl.N#Cc1cnc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C38H32N8O4S.C32H23N7O3S.C6H11NO2.ClH/c1-45(2)21-9-16-35(47)41-28-19-17-26(18-20-28)37(48)42-29-10-8-11-30(22-29)43-38-40-24-27(23-39)36(44-38)33-25-46(34-15-7-6-14-32(33)34)51(49,50)31-12-4-3-5-13-31;33-18-22-19-35-32(37-25-8-6-7-24(17-25)36-31(40)21-13-15-23(34)16-14-21)38-30(22)28-20-39(29-12-5-4-11-27(28)29)43(41,42)26-9-2-1-3-10-26;1-7(2)5-3-4-6(8)9;/h3-20,22,24-25H,21H2,1-2H3,(H,41,47)(H,42,48)(H,40,43,44);1-17,19-20H,34H2,(H,36,40)(H,35,37,38);3-4H,5H2,1-2H3,(H,8,9);1H/b16-9+;;4-3+;
InChIKeyWMMWTAIWZNLPFA-UCKQTPJLSA-N
MW1448.06 g/mol
LogP12.65
Rot. Bonds21

About 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride

4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride (PubChem CID 158550294) has the molecular formula C76H67ClN16O9S2 and a molecular weight of 1448.06 g/mol. Its IUPAC name is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
PubChem CID158550294
Molecular FormulaC76H67ClN16O9S2
Molecular Weight1448.06 g/mol
Exact Mass1446.44
IUPAC Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)O.Cl.N#Cc1cnc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C38H32N8O4S.C32H23N7O3S.C6H11NO2.ClH/c1-45(2)21-9-16-35(47)41-28-19-17-26(18-20-28)37(48)42-29-10-8-11-30(22-29)43-38-40-24-27(23-39)36(44-38)33-25-46(34-15-7-6-14-32(33)34)51(49,50)31-12-4-3-5-13-31;33-18-22-19-35-32(37-25-8-6-7-24(17-25)36-31(40)21-13-15-23(34)16-14-21)38-30(22)28-20-39(29-12-5-4-11-27(28)29)43(41,42)26-9-2-1-3-10-26;1-7(2)5-3-4-6(8)9;/h3-20,22,24-25H,21H2,1-2H3,(H,41,47)(H,42,48)(H,40,43,44);1-17,19-20H,34H2,(H,36,40)(H,35,37,38);3-4H,5H2,1-2H3,(H,8,9);1H/b16-9+;;4-3+;
InChIKeyWMMWTAIWZNLPFA-UCKQTPJLSA-N
XLogP12.65
TPSA358.44 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.06
LogP ≤ 512.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride with MolForge

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Related Compounds

4-amino-N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]benzamide
CID 124157156
(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)methyl)piperidin-1-yl)methanone trifluoroacetic acid salt
CID 118025146
tert-butyl 4-((1S,3R)-3-(5-fluoro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylcarbamoyl)phenylcarbamate
CID 118025388
tert-butyl N-[4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118025389
(4-aminophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone TFA salt
CID 131749628
tert-butyl 4-((3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)(methyl)carbamoyl)phenylcarbamate
CID 90101564
4-amino-N-(3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-N-methylbenzamide
CID 90101931
4-amino-N-(3-(5-cyano-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)benzamide
CID 90102138
4-amino-N-(5-(5-cyano-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)-2-methylphenyl)benzamide
CID 90102158
N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide
CID 90102371
4-amino-N-((1S,3R)-3-(5-cyano-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)benzamide
CID 118025123
tert-butyl 4-((1S,3R)-3-(5-cyclopropyl-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylcarbamoyl)phenylcarbamate
CID 118025176

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
The IUPAC name of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride (CID 158550294) is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride.
What is the SMILES notation for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
The canonical SMILES for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)O.Cl.N#Cc1cnc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
The InChIKey is WMMWTAIWZNLPFA-UCKQTPJLSA-N. The full InChI is InChI=1S/C38H32N8O4S.C32H23N7O3S.C6H11NO2.ClH/c1-45(2)21-9-16-35(47)41-28-19-17-26(18-20-28)37(48)42-29-10-8-11-30(22-29)43-38-40-24-27(23-39)36(44-38)33-25-46(34-15-7-6-14-32(33)34)51(49,50)31-12-4-3-5-13-31;33-18-22-19-35-32(37-25-8-6-7-24(17-25)36-31(40)21-13-15-23(34)16-14-21)38-30(22)28-20-39(29-12-5-4-11-27(28)29)43(41,42)26-9-2-1-3-10-26;1-7(2)5-3-4-6(8)9;/h3-20,22,24-25H,21H2,1-2H3,(H,41,47)(H,42,48)(H,40,43,44);1-17,19-20H,34H2,(H,36,40)(H,35,37,38);3-4H,5H2,1-2H3,(H,8,9);1H/b16-9+;;4-3+;.
What are the key properties of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride?
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride has a molecular weight of 1448.06 g/mol, XLogP of 12.65, 21 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride is sourced from PubChem (CID 158550294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).