2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

C24H19F4N7O — CID 129139978

IUPAC2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCc1nc(F)ccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C24H19F4N7O/c1-13-16(8-9-19(25)30-13)20-29-10-17-22(32-20)35(23(36)34(17)3)11-14-4-6-15(7-5-14)21-31-18(12-33(21)2)24(26,27)28/h4-10,12H,11H2,1-3H3
InChIKeyXXJAHWQZLWWFTR-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.11
Rot. Bonds4

About 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 129139978) has the molecular formula C24H19F4N7O and a molecular weight of 497.46 g/mol. Its IUPAC name is 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID129139978
Molecular FormulaC24H19F4N7O
Molecular Weight497.46 g/mol
Exact Mass497.16
IUPAC Name2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCc1nc(F)ccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C24H19F4N7O/c1-13-16(8-9-19(25)30-13)20-29-10-17-22(32-20)35(23(36)34(17)3)11-14-4-6-15(7-5-14)21-31-18(12-33(21)2)24(26,27)28/h4-10,12H,11H2,1-3H3
InChIKeyXXJAHWQZLWWFTR-UHFFFAOYSA-N
XLogP4.11
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 129139978) is 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.
What is the SMILES notation for 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is Cc1nc(F)ccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.
What is the InChIKey of 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is XXJAHWQZLWWFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O/c1-13-16(8-9-19(25)30-13)20-29-10-17-22(32-20)35(23(36)34(17)3)11-14-4-6-15(7-5-14)21-31-18(12-33(21)2)24(26,27)28/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 497.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-methyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 129139978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).