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

C25H19F5N6O2 — CID 139452496

IUPAC2-[2-(difluoromethoxy)phenyl]-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(-c4ccccc4OC(F)F)nc32)cc1
InChIInChI=1S/C25H19F5N6O2/c1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27/h3-11,13,23H,12H2,1-2H3
InChIKeyWXCXNQMTZBVMLD-UHFFFAOYSA-N
MW530.46 g/mol
LogP4.87
Rot. Bonds6

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

2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 139452496) has the molecular formula C25H19F5N6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID139452496
Molecular FormulaC25H19F5N6O2
Molecular Weight530.46 g/mol
Exact Mass530.15
IUPAC Name2-[2-(difluoromethoxy)phenyl]-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(-c4ccccc4OC(F)F)nc32)cc1
InChIInChI=1S/C25H19F5N6O2/c1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27/h3-11,13,23H,12H2,1-2H3
InChIKeyWXCXNQMTZBVMLD-UHFFFAOYSA-N
XLogP4.87
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 139452496) is 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-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(-c4ccccc4OC(F)F)nc32)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is WXCXNQMTZBVMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N6O2/c1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27/h3-11,13,23H,12H2,1-2H3.
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 530.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 139452496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).