4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane

C55H63BrCl3N13O4 — CID 158407946

IUPAC4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane
SMILESC.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C28H32ClN7O2.C22H23ClN6O.C4H4BrClO.CH4/c1-36(2)15-5-9-25(37)32-21-12-10-19(11-13-21)27(38)33-22-7-3-8-23(16-22)34-28-31-18-24(29)26(35-28)20-6-4-14-30-17-20;23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14;5-3-1-2-4(6)7;/h4-6,9-14,17-18,22-23H,3,7-8,15-16H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,35);2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29);1-2H,3H2;1H4/b9-5+;;2-1+;/t22-,23+;17-,18+;;/m00../s1
InChIKeyGYXYMAZULLPDRE-XOLAPTOJSA-N
MW1156.46 g/mol
LogP10.67
Rot. Bonds16

About 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane

4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane (PubChem CID 158407946) has the molecular formula C55H63BrCl3N13O4 and a molecular weight of 1156.46 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane
PubChem CID158407946
Molecular FormulaC55H63BrCl3N13O4
Molecular Weight1156.46 g/mol
Exact Mass1153.34
IUPAC Name4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane
SMILESC.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C28H32ClN7O2.C22H23ClN6O.C4H4BrClO.CH4/c1-36(2)15-5-9-25(37)32-21-12-10-19(11-13-21)27(38)33-22-7-3-8-23(16-22)34-28-31-18-24(29)26(35-28)20-6-4-14-30-17-20;23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14;5-3-1-2-4(6)7;/h4-6,9-14,17-18,22-23H,3,7-8,15-16H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,35);2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29);1-2H,3H2;1H4/b9-5+;;2-1+;/t22-,23+;17-,18+;;/m00../s1
InChIKeyGYXYMAZULLPDRE-XOLAPTOJSA-N
XLogP10.67
TPSA235.03 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001156.46
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane with MolForge

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Related Compounds

N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide
CID 155545018
N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 123847495
N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 123849314
4-amino-N-((1S,3R)-3-(5-chloro-4-(pyridin-3-yl)pyrimidin-2-ylamino)cyclohexyl)benzamide
CID 118034031
N-[(1R,3S,5S)-3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 137518603
4-[[4-[[(1S,2S)-2-(2,2-difluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(ethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(piperidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157343810
4-(2,6-dichloroanilino)-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-(2,6-dichloro-N-ethylanilino)-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-(2,6-dimethylanilino)-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-[2,6-di(propan-2-yl)anilino]-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-[di(pyrimidin-2-yl)amino]-N-methyl-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-[N-ethyl-2-(trifluoromethyl)anilino]-N-[7-(methylamino)-7-oxoheptyl]benzamide;N-[7-(methylamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide;N-[7-(methylamino)-7-oxoheptyl]-4-(N-pyrimidin-2-ylanilino)benzamide;N-methyl-N-[7-(methylamino)-7-oxoheptyl]-4-(N-phenylanilino)benzamide
CID 157440786
N-[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-5-yl]-2-ethylpyridine-3-carboxamide;6-chloro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine;2-ethylpyridine-3-carbonyl chloride
CID 157514992
4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 158284210
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
N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 160826352
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane (CID 158407946) is 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-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]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.O=C(Cl)/C=C/CBr.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane?
The InChIKey is GYXYMAZULLPDRE-XOLAPTOJSA-N. The full InChI is InChI=1S/C28H32ClN7O2.C22H23ClN6O.C4H4BrClO.CH4/c1-36(2)15-5-9-25(37)32-21-12-10-19(11-13-21)27(38)33-22-7-3-8-23(16-22)34-28-31-18-24(29)26(35-28)20-6-4-14-30-17-20;23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14;5-3-1-2-4(6)7;/h4-6,9-14,17-18,22-23H,3,7-8,15-16H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,35);2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29);1-2H,3H2;1H4/b9-5+;;2-1+;/t22-,23+;17-,18+;;/m00../s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane?
4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane has a molecular weight of 1156.46 g/mol, XLogP of 10.67, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;methane is sourced from PubChem (CID 158407946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).