(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride

C72H74Cl4N14O8S2 — CID 158080948

IUPAC(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.C[NH+](C)C/C=C/C(=O)Cl.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.[Cl-]
InChIInChI=1S/C36H36ClN7O4S.C30H27ClN6O3S.C6H10ClNO.ClH/c1-42(2)20-8-13-33(45)39-26-16-14-25(15-17-26)35(46)43-21-18-27(19-22-43)40-36-38-23-31(37)34(41-36)30-24-44(32-12-7-6-11-29(30)32)49(47,48)28-9-4-3-5-10-28;31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23;1-8(2)5-3-4-6(7)9;/h3-17,23-24,27H,18-22H2,1-2H3,(H,39,45)(H,38,40,41);1-13,18-19,22H,14-17,32H2,(H,33,34,35);3-4H,5H2,1-2H3;1H/b13-8+;;4-3+;
InChIKeyOTBGHYUGXSTPJW-DYEJVKBUSA-N
MW1469.42 g/mol
LogP7.51
Rot. Bonds19

About (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride

(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride (PubChem CID 158080948) has the molecular formula C72H74Cl4N14O8S2 and a molecular weight of 1469.42 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride.

Molecular Properties

Compound Name(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride
PubChem CID158080948
Molecular FormulaC72H74Cl4N14O8S2
Molecular Weight1469.42 g/mol
Exact Mass1466.40
IUPAC Name(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.C[NH+](C)C/C=C/C(=O)Cl.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.[Cl-]
InChIInChI=1S/C36H36ClN7O4S.C30H27ClN6O3S.C6H10ClNO.ClH/c1-42(2)20-8-13-33(45)39-26-16-14-25(15-17-26)35(46)43-21-18-27(19-22-43)40-36-38-23-31(37)34(41-36)30-24-44(32-12-7-6-11-29(30)32)49(47,48)28-9-4-3-5-10-28;31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23;1-8(2)5-3-4-6(7)9;/h3-17,23-24,27H,18-22H2,1-2H3,(H,39,45)(H,38,40,41);1-13,18-19,22H,14-17,32H2,(H,33,34,35);3-4H,5H2,1-2H3;1H/b13-8+;;4-3+;
InChIKeyOTBGHYUGXSTPJW-DYEJVKBUSA-N
XLogP7.51
TPSA274.25 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.42
LogP ≤ 57.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride with MolForge

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Related Compounds

(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
(R)-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)(4-nitrophenyl)methanone
CID 118033818
(R)-(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)methanone
CID 121486732
(4-amino-2-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025094
[4-[[3-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025145
(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
4-amino-N-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-2-fluorobenzamide
CID 118025380
(4-amino-3-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025431
[4-[[5-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025473
4-amino-N-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-3-fluorobenzamide
CID 118025498
(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(2-fluoro-4-nitrophenyl)methanone
CID 118025523
N-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-2-fluoro-4-nitrobenzamide
CID 121284443

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride?
The IUPAC name of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride (CID 158080948) is (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride.
What is the SMILES notation for (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride?
The canonical SMILES for (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.C[NH+](C)C/C=C/C(=O)Cl.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.[Cl-].
What is the InChIKey of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride?
The InChIKey is OTBGHYUGXSTPJW-DYEJVKBUSA-N. The full InChI is InChI=1S/C36H36ClN7O4S.C30H27ClN6O3S.C6H10ClNO.ClH/c1-42(2)20-8-13-33(45)39-26-16-14-25(15-17-26)35(46)43-21-18-27(19-22-43)40-36-38-23-31(37)34(41-36)30-24-44(32-12-7-6-11-29(30)32)49(47,48)28-9-4-3-5-10-28;31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23;1-8(2)5-3-4-6(7)9;/h3-17,23-24,27H,18-22H2,1-2H3,(H,39,45)(H,38,40,41);1-13,18-19,22H,14-17,32H2,(H,33,34,35);3-4H,5H2,1-2H3;1H/b13-8+;;4-3+;.
What are the key properties of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride?
(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride has a molecular weight of 1469.42 g/mol, XLogP of 7.51, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(E)-4-chloro-4-oxobut-2-enyl]-dimethylazanium;chloride is sourced from PubChem (CID 158080948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).