9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one

C24H18F6N8O — CID 175631214

About 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one

9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one (PubChem CID 175631214) has the molecular formula C24H18F6N8O and a molecular weight of 548.45 g/mol. Its IUPAC name is 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one
• PubChem CID: 175631214
• Molecular Formula: C24H18F6N8O
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.15
• IUPAC Name: 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one
• SMILES: Cc1cc(C(F)(F)F)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5NCC(F)(F)F)nc43)cc2)n1
• InChI: InChI=1S/C24H18F6N8O/c1-13-9-18(24(28,29)30)38(36-13)15-6-4-14(5-7-15)11-37-21-17(34-22(37)39)10-32-20(35-21)16-3-2-8-31-19(16)33-12-23(25,26)27/h2-10H,11-12H2,1H3,(H,31,33)(H,34,39)
• InChIKey: UAYFDBFZIUBPST-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one (CID 175631214) is 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one.

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

The canonical SMILES for 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one is Cc1cc(C(F)(F)F)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5NCC(F)(F)F)nc43)cc2)n1.

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

The InChIKey is UAYFDBFZIUBPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N8O/c1-13-9-18(24(28,29)30)38(36-13)15-6-4-14(5-7-15)11-37-21-17(34-22(37)39)10-32-20(35-21)16-3-2-8-31-19(16)33-12-23(25,26)27/h2-10H,11-12H2,1H3,(H,31,33)(H,34,39).

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

9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 548.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 175631214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).