5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide

C34H44F3N7O5S — CID 46203425

IUPAC5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H44F3N7O5S/c1-21-6-7-23(29(16-21)43(3)50(5,46)47)19-38-31-27(34(35,36)37)20-39-33(42-31)41-28-17-22(2)26(18-30(28)48-4)32(45)40-24-8-10-25(11-9-24)44-12-14-49-15-13-44/h6-7,16-18,20,24-25H,8-15,19H2,1-5H3,(H,40,45)(H2,38,39,41,42)
InChIKeyIQJSDRFPTQHBKH-UHFFFAOYSA-N
MW719.83 g/mol
LogP5.25
Rot. Bonds11

About 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide

5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide (PubChem CID 46203425) has the molecular formula C34H44F3N7O5S and a molecular weight of 719.83 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
PubChem CID46203425
Molecular FormulaC34H44F3N7O5S
Molecular Weight719.83 g/mol
Exact Mass719.31
IUPAC Name5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H44F3N7O5S/c1-21-6-7-23(29(16-21)43(3)50(5,46)47)19-38-31-27(34(35,36)37)20-39-33(42-31)41-28-17-22(2)26(18-30(28)48-4)32(45)40-24-8-10-25(11-9-24)44-12-14-49-15-13-44/h6-7,16-18,20,24-25H,8-15,19H2,1-5H3,(H,40,45)(H2,38,39,41,42)
InChIKeyIQJSDRFPTQHBKH-UHFFFAOYSA-N
XLogP5.25
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?
The IUPAC name of 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide (CID 46203425) is 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide.
What is the SMILES notation for 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?
The canonical SMILES for 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide is COc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?
The InChIKey is IQJSDRFPTQHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N7O5S/c1-21-6-7-23(29(16-21)43(3)50(5,46)47)19-38-31-27(34(35,36)37)20-39-33(42-31)41-28-17-22(2)26(18-30(28)48-4)32(45)40-24-8-10-25(11-9-24)44-12-14-49-15-13-44/h6-7,16-18,20,24-25H,8-15,19H2,1-5H3,(H,40,45)(H2,38,39,41,42).
What are the key properties of 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?
5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide has a molecular weight of 719.83 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide is sourced from PubChem (CID 46203425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).