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

C23H16F5N7O — CID 129140093

IUPAC2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(F)F)nc32)cc1
InChIInChI=1S/C23H16F5N7O/c1-34-11-16(23(26,27)28)32-20(34)13-6-4-12(5-7-13)10-35-21-15(31-22(35)36)9-30-19(33-21)14-3-2-8-29-17(14)18(24)25/h2-9,11,18H,10H2,1H3,(H,31,36)
InChIKeyMKDKFDYZOQVHSK-UHFFFAOYSA-N
MW501.42 g/mol
LogP4.59
Rot. Bonds5

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

2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140093) has the molecular formula C23H16F5N7O and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140093
Molecular FormulaC23H16F5N7O
Molecular Weight501.42 g/mol
Exact Mass501.13
IUPAC Name2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(F)F)nc32)cc1
InChIInChI=1S/C23H16F5N7O/c1-34-11-16(23(26,27)28)32-20(34)13-6-4-12(5-7-13)10-35-21-15(31-22(35)36)9-30-19(33-21)14-3-2-8-29-17(14)18(24)25/h2-9,11,18H,10H2,1H3,(H,31,36)
InChIKeyMKDKFDYZOQVHSK-UHFFFAOYSA-N
XLogP4.59
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129140093) is 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(F)F)nc32)cc1.
What is the InChIKey of 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is MKDKFDYZOQVHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N7O/c1-34-11-16(23(26,27)28)32-20(34)13-6-4-12(5-7-13)10-35-21-15(31-22(35)36)9-30-19(33-21)14-3-2-8-29-17(14)18(24)25/h2-9,11,18H,10H2,1H3,(H,31,36).
What are the key properties of 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 501.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).