6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C28H28F3N7O — CID 129139786

IUPAC6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1nc(N(C)C)c2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C28H28F3N7O/c1-16(2)19-8-6-7-9-20(19)23-34-25(36(3)4)22-26(35-23)38(27(39)33-22)14-17-10-12-18(13-11-17)24-32-21(15-37(24)5)28(29,30)31/h6-13,15-16H,14H2,1-5H3,(H,33,39)
InChIKeyRJGRIVFXOGKBMZ-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.44
Rot. Bonds6

About 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139786) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139786
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1nc(N(C)C)c2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C28H28F3N7O/c1-16(2)19-8-6-7-9-20(19)23-34-25(36(3)4)22-26(35-23)38(27(39)33-22)14-17-10-12-18(13-11-17)24-32-21(15-37(24)5)28(29,30)31/h6-13,15-16H,14H2,1-5H3,(H,33,39)
InChIKeyRJGRIVFXOGKBMZ-UHFFFAOYSA-N
XLogP5.44
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 73425700
Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
CID 5329349
3-[8-Amino-1-[4-[difluoro(phenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538590
N-{4-[8-Amino-3-(Propan-2-Yl)imidazo[1,5-A]pyrazin-1-Yl]naphthalen-1-Yl}-N'-[3-(Trifluoromethyl)phenyl]urea
CID 60196244
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596786
1-[4-(8-Amino-3-cyclopropylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596787
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789
N-((6S,9R)-6-(2,3-difluorophenyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11606400
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methylbenzyl)amine
CID 24744108
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(4-methylbenzyl)amine
CID 24744423

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139786) is 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1nc(N(C)C)c2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is RJGRIVFXOGKBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-16(2)19-8-6-7-9-20(19)23-34-25(36(3)4)22-26(35-23)38(27(39)33-22)14-17-10-12-18(13-11-17)24-32-21(15-37(24)5)28(29,30)31/h6-13,15-16H,14H2,1-5H3,(H,33,39).
What are the key properties of 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 535.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).