3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide

C31H40F3N7O4S — CID 46203421

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H40F3N7O4S/c1-19(2)41-13-11-23(12-14-41)37-29(42)21-9-10-25(27(16-21)45-5)38-30-36-18-24(31(32,33)34)28(39-30)35-17-22-8-7-20(3)15-26(22)40(4)46(6,43)44/h7-10,15-16,18-19,23H,11-14,17H2,1-6H3,(H,37,42)(H2,35,36,38,39)
InChIKeyFSNFQAQOGVGFBO-UHFFFAOYSA-N
MW663.77 g/mol
LogP5.17
Rot. Bonds11

About 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 46203421) has the molecular formula C31H40F3N7O4S and a molecular weight of 663.77 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
PubChem CID46203421
Molecular FormulaC31H40F3N7O4S
Molecular Weight663.77 g/mol
Exact Mass663.28
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H40F3N7O4S/c1-19(2)41-13-11-23(12-14-41)37-29(42)21-9-10-25(27(16-21)45-5)38-30-36-18-24(31(32,33)34)28(39-30)35-17-22-8-7-20(3)15-26(22)40(4)46(6,43)44/h7-10,15-16,18-19,23H,11-14,17H2,1-6H3,(H,37,42)(H2,35,36,38,39)
InChIKeyFSNFQAQOGVGFBO-UHFFFAOYSA-N
XLogP5.17
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 46203421) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The InChIKey is FSNFQAQOGVGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O4S/c1-19(2)41-13-11-23(12-14-41)37-29(42)21-9-10-25(27(16-21)45-5)38-30-36-18-24(31(32,33)34)28(39-30)35-17-22-8-7-20(3)15-26(22)40(4)46(6,43)44/h7-10,15-16,18-19,23H,11-14,17H2,1-6H3,(H,37,42)(H2,35,36,38,39).
What are the key properties of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 663.77 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).