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

C25H21F4N7O — CID 129139868

IUPAC9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)c(F)c3)c2n1
InChIInChI=1S/C25H21F4N7O/c1-13(2)20-16(5-4-8-30-20)21-31-10-18-23(34-21)36(24(37)32-18)11-14-6-7-15(17(26)9-14)22-33-19(12-35(22)3)25(27,28)29/h4-10,12-13H,11H2,1-3H3,(H,32,37)
InChIKeyCPBQDBYQPOSPPK-UHFFFAOYSA-N
MW511.48 g/mol
LogP4.91
Rot. Bonds5

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

9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139868) has the molecular formula C25H21F4N7O and a molecular weight of 511.48 g/mol. Its IUPAC name is 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129139868
Molecular FormulaC25H21F4N7O
Molecular Weight511.48 g/mol
Exact Mass511.17
IUPAC Name9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)c(F)c3)c2n1
InChIInChI=1S/C25H21F4N7O/c1-13(2)20-16(5-4-8-30-20)21-31-10-18-23(34-21)36(24(37)32-18)11-14-6-7-15(17(26)9-14)22-33-19(12-35(22)3)25(27,28)29/h4-10,12-13H,11H2,1-3H3,(H,32,37)
InChIKeyCPBQDBYQPOSPPK-UHFFFAOYSA-N
XLogP4.91
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Acalabrutinib
CID 71226662
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
Gsk-3494245
CID 126571915
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 146273897
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
CID 5329349
2,4-Disubstituted Pyrimidine 3d
CID 5329429

Frequently Asked Questions

What is the IUPAC name of 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129139868) is 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)c(F)c3)c2n1.
What is the InChIKey of 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is CPBQDBYQPOSPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O/c1-13(2)20-16(5-4-8-30-20)21-31-10-18-23(34-21)36(24(37)32-18)11-14-6-7-15(17(26)9-14)22-33-19(12-35(22)3)25(27,28)29/h4-10,12-13H,11H2,1-3H3,(H,32,37).
What are the key properties of 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 511.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).