2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

C27H23F3N8O2 — CID 170641630

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 170641630) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
• PubChem CID: 170641630
• Molecular Formula: C27H23F3N8O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)c2n1
• InChI: InChI=1S/C27H23F3N8O2/c1-40-25-21(22(16-6-7-16)32-13-33-25)23-31-11-18-24(35-23)37(26(39)34-18)12-14-2-8-17(9-3-14)38-19(15-4-5-15)10-20(36-38)27(28,29)30/h2-3,8-11,13,15-16H,4-7,12H2,1H3,(H,34,39)
• InChIKey: GRFBOUMURNMJDO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 116.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (CID 170641630) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is COc1ncnc(C2CC2)c1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)c2n1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?

The InChIKey is GRFBOUMURNMJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c1-40-25-21(22(16-6-7-16)32-13-33-25)23-31-11-18-24(35-23)37(26(39)34-18)12-14-2-8-17(9-3-14)38-19(15-4-5-15)10-20(36-38)27(28,29)30/h2-3,8-11,13,15-16H,4-7,12H2,1H3,(H,34,39).

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 548.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170641630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).