9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C111H121F2N25O5 — CID 159907887

IUPAC9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C(F)F)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C3CCNCC3)cc1)c(=O)n2C.COCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cn(C)c(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1
InChIInChI=1S/C30H33N7O.C28H30N6O2.C27H34N6O.C26H24F2N6O/c1-20(2)24-6-4-5-7-25(24)27-33-18-26-29(34-27)37(30(38)35(26)3)19-21-8-10-22(11-9-21)28-32-16-17-36(28)23-12-14-31-15-13-23;1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4;1-17(2)21-8-6-7-9-22(21)24-28-14-23-26(30-24)33(27(34)32(23)5)16-19-10-12-20(13-11-19)25-29-18(3)15-31(25)4;1-16(2)19-6-4-5-7-20(19)22-30-14-21-24(31-22)34(26(35)32(21)3)15-17-8-10-18(11-9-17)23-29-12-13-33(23)25(27)28/h4-11,16-18,20,23,31H,12-15,19H2,1-3H3;5-14,17,19H,15-16,18H2,1-4H3;6-9,14-15,17,19-20H,10-13,16H2,1-5H3;4-14,16,25H,15H2,1-3H3
InChIKeyNWUOGZCHFZBRKO-UHFFFAOYSA-N
MW1923.35 g/mol
LogP19.40
Rot. Bonds25

About 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 159907887) has the molecular formula C111H121F2N25O5 and a molecular weight of 1923.35 g/mol. Its IUPAC name is 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID159907887
Molecular FormulaC111H121F2N25O5
Molecular Weight1923.35 g/mol
Exact Mass1922.00
IUPAC Name9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C(F)F)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C3CCNCC3)cc1)c(=O)n2C.COCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cn(C)c(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1
InChIInChI=1S/C30H33N7O.C28H30N6O2.C27H34N6O.C26H24F2N6O/c1-20(2)24-6-4-5-7-25(24)27-33-18-26-29(34-27)37(30(38)35(26)3)19-21-8-10-22(11-9-21)28-32-16-17-36(28)23-12-14-31-15-13-23;1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4;1-17(2)21-8-6-7-9-22(21)24-28-14-23-26(30-24)33(27(34)32(23)5)16-19-10-12-20(13-11-19)25-29-18(3)15-31(25)4;1-16(2)19-6-4-5-7-20(19)22-30-14-21-24(31-22)34(26(35)32(21)3)15-17-8-10-18(11-9-17)23-29-12-13-33(23)25(27)28/h4-11,16-18,20,23,31H,12-15,19H2,1-3H3;5-14,17,19H,15-16,18H2,1-4H3;6-9,14-15,17,19-20H,10-13,16H2,1-5H3;4-14,16,25H,15H2,1-3H3
InChIKeyNWUOGZCHFZBRKO-UHFFFAOYSA-N
XLogP19.40
TPSA303.38 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.35
LogP ≤ 519.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Analyze 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Related Compounds

2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139974
9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140104
Bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
CID 88851881
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 123520442
9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129157873
9-[[4-[4-(Azetidin-1-yl)-1-methylimidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;bis(9-[[4-(3,5-dimethylpyrazol-1-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one);methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 157096663
7-[2-(Dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;methane;7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157334695
N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 157398956
N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]azetidine-1-carboxamide;N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-(imidazo[1,2-a]pyridin-5-ylmethyl)azetidine-1-carboxamide;N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-[(4-methylimidazol-1-yl)methyl]azetidine-1-carboxamide;N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]azetidine-1-carboxamide
CID 157484661
3-(3,3-difluorocyclobutyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157520363

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 159907887) is 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C(F)F)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C3CCNCC3)cc1)c(=O)n2C.COCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cn(C)c(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1.
What is the InChIKey of 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is NWUOGZCHFZBRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O.C28H30N6O2.C27H34N6O.C26H24F2N6O/c1-20(2)24-6-4-5-7-25(24)27-33-18-26-29(34-27)37(30(38)35(26)3)19-21-8-10-22(11-9-21)28-32-16-17-36(28)23-12-14-31-15-13-23;1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4;1-17(2)21-8-6-7-9-22(21)24-28-14-23-26(30-24)33(27(34)32(23)5)16-19-10-12-20(13-11-19)25-29-18(3)15-31(25)4;1-16(2)19-6-4-5-7-20(19)22-30-14-21-24(31-22)34(26(35)32(21)3)15-17-8-10-18(11-9-17)23-29-12-13-33(23)25(27)28/h4-11,16-18,20,23,31H,12-15,19H2,1-3H3;5-14,17,19H,15-16,18H2,1-4H3;6-9,14-15,17,19-20H,10-13,16H2,1-5H3;4-14,16,25H,15H2,1-3H3.
What are the key properties of 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 1923.35 g/mol, XLogP of 19.40, 25 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 159907887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).