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

C25H19F6N7O2 — CID 129139679

IUPAC7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1
InChIInChI=1S/C25H19F6N7O2/c1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28/h3-10,12H,11,13H2,1-2H3
InChIKeyCDSREDYYMVQFGM-UHFFFAOYSA-N
MW563.46 g/mol
LogP4.60
Rot. Bonds6

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

7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one (PubChem CID 129139679) has the molecular formula C25H19F6N7O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one
PubChem CID129139679
Molecular FormulaC25H19F6N7O2
Molecular Weight563.46 g/mol
Exact Mass563.15
IUPAC Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1
InChIInChI=1S/C25H19F6N7O2/c1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28/h3-10,12H,11,13H2,1-2H3
InChIKeyCDSREDYYMVQFGM-UHFFFAOYSA-N
XLogP4.60
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one (CID 129139679) is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1.
What is the InChIKey of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?
The InChIKey is CDSREDYYMVQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N7O2/c1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one has a molecular weight of 563.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one is sourced from PubChem (CID 129139679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).