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

C24H18F5N7O — CID 129139983

IUPAC2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(F)F)nc32)cc1
InChIInChI=1S/C24H18F5N7O/c1-34-12-17(24(27,28)29)32-21(34)14-7-5-13(6-8-14)11-36-22-16(35(2)23(36)37)10-31-20(33-22)15-4-3-9-30-18(15)19(25)26/h3-10,12,19H,11H2,1-2H3
InChIKeyQJIDFFOOFLUZAK-UHFFFAOYSA-N
MW515.45 g/mol
LogP4.60
Rot. Bonds5

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

2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 129139983) has the molecular formula C24H18F5N7O and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID129139983
Molecular FormulaC24H18F5N7O
Molecular Weight515.45 g/mol
Exact Mass515.15
IUPAC Name2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(F)F)nc32)cc1
InChIInChI=1S/C24H18F5N7O/c1-34-12-17(24(27,28)29)32-21(34)14-7-5-13(6-8-14)11-36-22-16(35(2)23(36)37)10-31-20(33-22)15-4-3-9-30-18(15)19(25)26/h3-10,12,19H,11H2,1-2H3
InChIKeyQJIDFFOOFLUZAK-UHFFFAOYSA-N
XLogP4.60
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 129139983) is 2-[2-(difluoromethyl)-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-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(F)F)nc32)cc1.
What is the InChIKey of 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is QJIDFFOOFLUZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N7O/c1-34-12-17(24(27,28)29)32-21(34)14-7-5-13(6-8-14)11-36-22-16(35(2)23(36)37)10-31-20(33-22)15-4-3-9-30-18(15)19(25)26/h3-10,12,19H,11H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 515.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 129139983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).