9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C26H22F5N7O — CID 129140314

IUPAC9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1c(F)cc(-c3nc(C(F)(F)F)cn3C)cc1F)c(=O)n2C
InChIInChI=1S/C26H22F5N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-19-24(35-22)38(25(39)37(19)4)11-16-17(27)8-14(9-18(16)28)23-34-20(12-36(23)3)26(29,30)31/h5-10,12-13H,11H2,1-4H3
InChIKeyDSXLIPNHLKVDQB-UHFFFAOYSA-N
MW543.50 g/mol
LogP5.06
Rot. Bonds5

About 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129140314) has the molecular formula C26H22F5N7O and a molecular weight of 543.50 g/mol. Its IUPAC name is 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID129140314
Molecular FormulaC26H22F5N7O
Molecular Weight543.50 g/mol
Exact Mass543.18
IUPAC Name9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1c(F)cc(-c3nc(C(F)(F)F)cn3C)cc1F)c(=O)n2C
InChIInChI=1S/C26H22F5N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-19-24(35-22)38(25(39)37(19)4)11-16-17(27)8-14(9-18(16)28)23-34-20(12-36(23)3)26(29,30)31/h5-10,12-13H,11H2,1-4H3
InChIKeyDSXLIPNHLKVDQB-UHFFFAOYSA-N
XLogP5.06
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one with MolForge

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Related Compounds

Gsk-3494245
CID 126571915
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
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
T-808
CID 53339381
Imidazopyridine 12a
CID 5329347
Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
CID 5329349
Imidazopyridine 18d
CID 5329354
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435

Frequently Asked Questions

What is the IUPAC name of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129140314) is 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1c(F)cc(-c3nc(C(F)(F)F)cn3C)cc1F)c(=O)n2C.
What is the InChIKey of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is DSXLIPNHLKVDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-19-24(35-22)38(25(39)37(19)4)11-16-17(27)8-14(9-18(16)28)23-34-20(12-36(23)3)26(29,30)31/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 543.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129140314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).