9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one

C26H23F3N8O2 — CID 129140163

About 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140163) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one
• PubChem CID: 129140163
• Molecular Formula: C26H23F3N8O2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.19
• IUPAC Name: 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one
• SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N[C@H]4CCOC4)nc32)cc1
• InChI: InChI=1S/C26H23F3N8O2/c1-36-13-20(26(27,28)29)34-23(36)16-6-4-15(5-7-16)12-37-24-19(33-25(37)38)11-31-22(35-24)18-3-2-9-30-21(18)32-17-8-10-39-14-17/h2-7,9,11,13,17H,8,10,12,14H2,1H3,(H,30,32)(H,33,38)/t17-/m0/s1
• InChIKey: RTUUQZOFKFENCY-KRWDZBQOSA-N
• XLogP: 3.85
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one?

The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one (CID 129140163) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one.

What is the SMILES notation for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one?

The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N[C@H]4CCOC4)nc32)cc1.

What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one?

The InChIKey is RTUUQZOFKFENCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-36-13-20(26(27,28)29)34-23(36)16-6-4-15(5-7-16)12-37-24-19(33-25(37)38)11-31-22(35-24)18-3-2-9-30-21(18)32-17-8-10-39-14-17/h2-7,9,11,13,17H,8,10,12,14H2,1H3,(H,30,32)(H,33,38)/t17-/m0/s1.

What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one?

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one has a molecular weight of 536.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).