N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide

C28H28F3N7O4S — CID 176758489

About N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide

N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide (PubChem CID 176758489) has the molecular formula C28H28F3N7O4S and a molecular weight of 615.64 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 176758489
• Molecular Formula: C28H28F3N7O4S
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.19
• IUPAC Name: N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide
• SMILES: COc1ncnc(C2CC2)c1-c1nc2c(c(N(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)S(C)(=O)=O)n1)CCC2O
• InChI: InChI=1S/C28H28F3N7O4S/c1-37-13-20(28(29,30)31)34-25(37)17-6-4-15(5-7-17)12-38(43(3,40)41)26-18-10-11-19(39)23(18)35-24(36-26)21-22(16-8-9-16)32-14-33-27(21)42-2/h4-7,13-14,16,19,39H,8-12H2,1-3H3
• InChIKey: KPTITAKBGNLXQE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 136.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide (CID 176758489) is N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide is COc1ncnc(C2CC2)c1-c1nc2c(c(N(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)S(C)(=O)=O)n1)CCC2O.

What is the InChIKey of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is KPTITAKBGNLXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4S/c1-37-13-20(28(29,30)31)34-25(37)17-6-4-15(5-7-17)12-38(43(3,40)41)26-18-10-11-19(39)23(18)35-24(36-26)21-22(16-8-9-16)32-14-33-27(21)42-2/h4-7,13-14,16,19,39H,8-12H2,1-3H3.

What are the key properties of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide?

N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 615.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 176758489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).