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;methane

C61H63BrCl3F4N13O4 — CID 160738570

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;methane
SMILESC.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
InChIInChI=1S/C31H32ClF2N7O2.C25H23ClF2N6O.C4H4BrClO.CH4/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;1H4/b8-5+;;2-1+;/t21-,22+;16-,17+;;/m11../s1
InChIKeyRVGPTYLTMJUPJH-VPWODDGKSA-N
MW1304.52 g/mol
LogP13.33
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;methane

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;methane (PubChem CID 160738570) has the molecular formula C61H63BrCl3F4N13O4 and a molecular weight of 1304.52 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;methane.

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;methane
PubChem CID160738570
Molecular FormulaC61H63BrCl3F4N13O4
Molecular Weight1304.52 g/mol
Exact Mass1301.33
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;methane
SMILESC.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
InChIInChI=1S/C31H32ClF2N7O2.C25H23ClF2N6O.C4H4BrClO.CH4/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;1H4/b8-5+;;2-1+;/t21-,22+;16-,17+;;/m11../s1
InChIKeyRVGPTYLTMJUPJH-VPWODDGKSA-N
XLogP13.33
TPSA240.83 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001304.52
LogP ≤ 513.33
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;methane with MolForge

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Related Compounds

Mevociclib
CID 118426108
Thz1
CID 73602827
Thz531
CID 118025540
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
CID 168286783

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;methane?
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;methane (CID 160738570) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is RVGPTYLTMJUPJH-VPWODDGKSA-N. The full InChI is InChI=1S/C31H32ClF2N7O2.C25H23ClF2N6O.C4H4BrClO.CH4/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;1H4/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;methane?
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;methane has a molecular weight of 1304.52 g/mol, XLogP of 13.33, 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;methane is sourced from PubChem (CID 160738570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).