2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C26H37Cl2N7O4S — CID 77495177

IUPAC2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(Cl)c(NC2CCCCC2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H37Cl2N7O4S/c1-34-11-9-16(10-12-34)30-25(36)17-13-23(39-3)21(14-18(17)27)32-26-29-15-19(28)24(33-26)31-20-7-5-6-8-22(20)35(2)40(4,37)38/h13-16,20,22H,5-12H2,1-4H3,(H,30,36)(H2,29,31,32,33)
InChIKeyCEAHIMUNUHIXJC-UHFFFAOYSA-N
MW614.60 g/mol
LogP3.97
Rot. Bonds9

About 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 77495177) has the molecular formula C26H37Cl2N7O4S and a molecular weight of 614.60 g/mol. Its IUPAC name is 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID77495177
Molecular FormulaC26H37Cl2N7O4S
Molecular Weight614.60 g/mol
Exact Mass613.20
IUPAC Name2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(Cl)c(NC2CCCCC2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H37Cl2N7O4S/c1-34-11-9-16(10-12-34)30-25(36)17-13-23(39-3)21(14-18(17)27)32-26-29-15-19(28)24(33-26)31-20-7-5-6-8-22(20)35(2)40(4,37)38/h13-16,20,22H,5-12H2,1-4H3,(H,30,36)(H2,29,31,32,33)
InChIKeyCEAHIMUNUHIXJC-UHFFFAOYSA-N
XLogP3.97
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

2-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide
CID 46916529
5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 67220516
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264465
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 161406433
N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46916627
methane;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158262081
2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129214151
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide
CID 162563983
8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 118272683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 77495177) is 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(Cl)c(NC2CCCCC2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is CEAHIMUNUHIXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N7O4S/c1-34-11-9-16(10-12-34)30-25(36)17-13-23(39-3)21(14-18(17)27)32-26-29-15-19(28)24(33-26)31-20-7-5-6-8-22(20)35(2)40(4,37)38/h13-16,20,22H,5-12H2,1-4H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 614.60 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 77495177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).