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

C27H38F3N7O4S — CID 77495098

IUPAC2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCCC3N(C)S(C)(=O)=O)n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C27H38F3N7O4S/c1-36-13-11-17(12-14-36)32-25(38)19-10-9-18(15-23(19)41-3)33-26-31-16-20(27(28,29)30)24(35-26)34-21-7-5-6-8-22(21)37(2)42(4,39)40/h9-10,15-17,21-22H,5-8,11-14H2,1-4H3,(H,32,38)(H2,31,33,34,35)
InChIKeyRAZVZEHRJXAAPK-UHFFFAOYSA-N
MW613.71 g/mol
LogP3.69
Rot. Bonds9

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

2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 77495098) has the molecular formula C27H38F3N7O4S and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID77495098
Molecular FormulaC27H38F3N7O4S
Molecular Weight613.71 g/mol
Exact Mass613.27
IUPAC Name2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCCC3N(C)S(C)(=O)=O)n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C27H38F3N7O4S/c1-36-13-11-17(12-14-36)32-25(38)19-10-9-18(15-23(19)41-3)33-26-31-16-20(27(28,29)30)24(35-26)34-21-7-5-6-8-22(21)37(2)42(4,39)40/h9-10,15-17,21-22H,5-8,11-14H2,1-4H3,(H,32,38)(H2,31,33,34,35)
InChIKeyRAZVZEHRJXAAPK-UHFFFAOYSA-N
XLogP3.69
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 77495098) is 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCCC3N(C)S(C)(=O)=O)n2)ccc1C(=O)NC1CCN(C)CC1.
What is the InChIKey of 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is RAZVZEHRJXAAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N7O4S/c1-36-13-11-17(12-14-36)32-25(38)19-10-9-18(15-23(19)41-3)33-26-31-16-20(27(28,29)30)24(35-26)34-21-7-5-6-8-22(21)37(2)42(4,39)40/h9-10,15-17,21-22H,5-8,11-14H2,1-4H3,(H,32,38)(H2,31,33,34,35).
What are the key properties of 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 613.71 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 77495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).