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

C24H20F3N7O2 — CID 129139929

IUPAC2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCOc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n2)c(C)n1
InChIInChI=1S/C24H20F3N7O2/c1-13-16(8-9-19(29-13)36-3)20-28-10-17-22(32-20)34(23(35)30-17)11-14-4-6-15(7-5-14)21-31-18(12-33(21)2)24(25,26)27/h4-10,12H,11H2,1-3H3,(H,30,35)
InChIKeyGBINMQRYRGENOX-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.97
Rot. Bonds5

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

2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139929) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139929
Molecular FormulaC24H20F3N7O2
Molecular Weight495.47 g/mol
Exact Mass495.16
IUPAC Name2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCOc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n2)c(C)n1
InChIInChI=1S/C24H20F3N7O2/c1-13-16(8-9-19(29-13)36-3)20-28-10-17-22(32-20)34(23(35)30-17)11-14-4-6-15(7-5-14)21-31-18(12-33(21)2)24(25,26)27/h4-10,12H,11H2,1-3H3,(H,30,35)
InChIKeyGBINMQRYRGENOX-UHFFFAOYSA-N
XLogP3.97
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139929) is 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is COc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4)c3n2)c(C)n1.
What is the InChIKey of 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is GBINMQRYRGENOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-13-16(8-9-19(29-13)36-3)20-28-10-17-22(32-20)34(23(35)30-17)11-14-4-6-15(7-5-14)21-31-18(12-33(21)2)24(25,26)27/h4-10,12H,11H2,1-3H3,(H,30,35).
What are the key properties of 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 495.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).