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

C34H43F3N6O6S — CID 58506243

About 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide

3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide (PubChem CID 58506243) has the molecular formula C34H43F3N6O6S and a molecular weight of 720.82 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
• PubChem CID: 58506243
• Molecular Formula: C34H43F3N6O6S
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.29
• IUPAC Name: 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
• SMILES: COc1ccc(CCc2nc(Nc3ccc(C(=O)NC4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C34H43F3N6O6S/c1-42(50(4,45)46)30-20-26(47-2)12-5-22(30)6-13-28-27(34(35,36)37)21-38-33(40-28)41-29-14-7-23(19-31(29)48-3)32(44)39-24-8-10-25(11-9-24)43-15-17-49-18-16-43/h5,7,12,14,19-21,24-25H,6,8-11,13,15-18H2,1-4H3,(H,39,44)(H,38,40,41)
• InChIKey: UORYGLZWIUARNZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?

The IUPAC name of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide (CID 58506243) is 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide.

What is the SMILES notation for 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?

The canonical SMILES for 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide is COc1ccc(CCc2nc(Nc3ccc(C(=O)NC4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.

What is the InChIKey of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?

The InChIKey is UORYGLZWIUARNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6O6S/c1-42(50(4,45)46)30-20-26(47-2)12-5-22(30)6-13-28-27(34(35,36)37)21-38-33(40-28)41-29-14-7-23(19-31(29)48-3)32(44)39-24-8-10-25(11-9-24)43-15-17-49-18-16-43/h5,7,12,14,19-21,24-25H,6,8-11,13,15-18H2,1-4H3,(H,39,44)(H,38,40,41).

What are the key properties of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide?

3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide has a molecular weight of 720.82 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide is sourced from PubChem (CID 58506243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).