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

C25H20F5N7O — CID 129140192

IUPAC9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3cc(F)c(-c4nc(C(F)(F)F)cn4C)c(F)c3)c2n1
InChIInChI=1S/C25H20F5N7O/c1-12(2)20-14(5-4-6-31-20)21-32-9-17-22(35-21)37(24(38)33-17)10-13-7-15(26)19(16(27)8-13)23-34-18(11-36(23)3)25(28,29)30/h4-9,11-12H,10H2,1-3H3,(H,33,38)
InChIKeyQFNIMARQTVZXDZ-UHFFFAOYSA-N
MW529.47 g/mol
LogP5.05
Rot. Bonds5

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

9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129140192) has the molecular formula C25H20F5N7O and a molecular weight of 529.47 g/mol. Its IUPAC name is 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129140192
Molecular FormulaC25H20F5N7O
Molecular Weight529.47 g/mol
Exact Mass529.16
IUPAC Name9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3cc(F)c(-c4nc(C(F)(F)F)cn4C)c(F)c3)c2n1
InChIInChI=1S/C25H20F5N7O/c1-12(2)20-14(5-4-6-31-20)21-32-9-17-22(35-21)37(24(38)33-17)10-13-7-15(26)19(16(27)8-13)23-34-18(11-36(23)3)25(28,29)30/h4-9,11-12H,10H2,1-3H3,(H,33,38)
InChIKeyQFNIMARQTVZXDZ-UHFFFAOYSA-N
XLogP5.05
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129140192) is 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3cc(F)c(-c4nc(C(F)(F)F)cn4C)c(F)c3)c2n1.
What is the InChIKey of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is QFNIMARQTVZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O/c1-12(2)20-14(5-4-6-31-20)21-32-9-17-22(35-21)37(24(38)33-17)10-13-7-15(26)19(16(27)8-13)23-34-18(11-36(23)3)25(28,29)30/h4-9,11-12H,10H2,1-3H3,(H,33,38).
What are the key properties of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 529.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129140192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).