4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C60H59BrCl3F4N13O4 — CID 162003232

IUPAC4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.Nc1ccc(C(=O)N[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C31H32ClF2N7O2.C25H23ClF2N6O.C4H4BrClO/c1-41(2)13-5-8-27(42)37-20-11-9-19(10-12-20)29(43)38-21-14-22(16-31(33,34)15-21)39-30-36-18-25(32)28(40-30)24-17-35-26-7-4-3-6-23(24)26;26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14;5-3-1-2-4(6)7/h3-12,17-18,21-22,35H,13-16H2,1-2H3,(H,37,42)(H,38,43)(H,36,39,40);1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34);1-2H,3H2/b8-5+;;2-1+/t21-,22+;16-,17+;/m11./s1
InChIKeyYSMLROXLOWKDTH-AVSMVMOMSA-N
MW1288.47 g/mol
LogP12.69
Rot. Bonds16

About 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 162003232) has the molecular formula C60H59BrCl3F4N13O4 and a molecular weight of 1288.47 g/mol. Its IUPAC name is 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID162003232
Molecular FormulaC60H59BrCl3F4N13O4
Molecular Weight1288.47 g/mol
Exact Mass1285.30
IUPAC Name4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.Nc1ccc(C(=O)N[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C31H32ClF2N7O2.C25H23ClF2N6O.C4H4BrClO/c1-41(2)13-5-8-27(42)37-20-11-9-19(10-12-20)29(43)38-21-14-22(16-31(33,34)15-21)39-30-36-18-25(32)28(40-30)24-17-35-26-7-4-3-6-23(24)26;26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14;5-3-1-2-4(6)7/h3-12,17-18,21-22,35H,13-16H2,1-2H3,(H,37,42)(H,38,43)(H,36,39,40);1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34);1-2H,3H2/b8-5+;;2-1+/t21-,22+;16-,17+;/m11./s1
InChIKeyYSMLROXLOWKDTH-AVSMVMOMSA-N
XLogP12.69
TPSA240.83 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.47
LogP ≤ 512.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge

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Related Compounds

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Thz1
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Thz531
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N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
CID 91938075
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 124134227
[4-[4-(4-chlorophenyl)-5-phenyl-pyrimidin-2-yl]-4,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone
CID 129901200
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 164625238
N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-3-enoyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 162003232) is 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.Nc1ccc(C(=O)N[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.O=C(Cl)/C=C/CBr.
What is the InChIKey of 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is YSMLROXLOWKDTH-AVSMVMOMSA-N. The full InChI is InChI=1S/C31H32ClF2N7O2.C25H23ClF2N6O.C4H4BrClO/c1-41(2)13-5-8-27(42)37-20-11-9-19(10-12-20)29(43)38-21-14-22(16-31(33,34)15-21)39-30-36-18-25(32)28(40-30)24-17-35-26-7-4-3-6-23(24)26;26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14;5-3-1-2-4(6)7/h3-12,17-18,21-22,35H,13-16H2,1-2H3,(H,37,42)(H,38,43)(H,36,39,40);1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34);1-2H,3H2/b8-5+;;2-1+/t21-,22+;16-,17+;/m11./s1.
What are the key properties of 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1288.47 g/mol, XLogP of 12.69, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 162003232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).