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

C114H137F3N26O5 — CID 157096663

IUPAC9-[[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
SMILESC.C.C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(N4CCC4)cn3C)cc1)c(=O)n2C.Cc1cc(C)n(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1.Cc1cc(C)n(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1
InChIInChI=1S/C29H27F3N6O2.C28H30N8O.2C27H34N6O.3CH4/c1-17(2)21-6-4-5-7-22(21)25-33-12-23-27(35-25)38(28(39)36(23)3)13-18-8-10-19(11-9-18)26-34-24(29(30,31)32)14-37(26)20-15-40-16-20;1-18(2)24-21(7-5-12-29-24)25-30-15-22-27(32-25)36(28(37)34(22)4)16-19-8-10-20(11-9-19)26-31-23(17-33(26)3)35-13-6-14-35;2*1-17(2)22-8-6-7-9-23(22)25-28-15-24-26(29-25)32(27(34)31(24)5)16-20-10-12-21(13-11-20)33-19(4)14-18(3)30-33;;;/h4-12,14,17,20H,13,15-16H2,1-3H3;5,7-12,15,17-18H,6,13-14,16H2,1-4H3;2*6-9,14-15,17,20-21H,10-13,16H2,1-5H3;3*1H4
InChIKeyAFHDNQNNRIHFSK-UHFFFAOYSA-N
MW2008.52 g/mol
LogP21.64
Rot. Bonds22

About 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

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 (PubChem CID 157096663) has the molecular formula C114H137F3N26O5 and a molecular weight of 2008.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[[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
PubChem CID157096663
Molecular FormulaC114H137F3N26O5
Molecular Weight2008.52 g/mol
Exact Mass2007.12
IUPAC Name9-[[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
SMILESC.C.C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(N4CCC4)cn3C)cc1)c(=O)n2C.Cc1cc(C)n(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1.Cc1cc(C)n(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1
InChIInChI=1S/C29H27F3N6O2.C28H30N8O.2C27H34N6O.3CH4/c1-17(2)21-6-4-5-7-22(21)25-33-12-23-27(35-25)38(28(39)36(23)3)13-18-8-10-19(11-9-18)26-34-24(29(30,31)32)14-37(26)20-15-40-16-20;1-18(2)24-21(7-5-12-29-24)25-30-15-22-27(32-25)36(28(37)34(22)4)16-19-8-10-20(11-9-19)26-31-23(17-33(26)3)35-13-6-14-35;2*1-17(2)22-8-6-7-9-23(22)25-28-15-24-26(29-25)32(27(34)31(24)5)16-20-10-12-21(13-11-20)33-19(4)14-18(3)30-33;;;/h4-12,14,17,20H,13,15-16H2,1-3H3;5,7-12,15,17-18H,6,13-14,16H2,1-4H3;2*6-9,14-15,17,20-21H,10-13,16H2,1-5H3;3*1H4
InChIKeyAFHDNQNNRIHFSK-UHFFFAOYSA-N
XLogP21.64
TPSA307.48 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.52
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(N4CCC4)cn3C)cc1)c(=O)n2C.Cc1cc(C)n(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1.Cc1cc(C)n(C2CCC(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)CC2)n1.
What is the InChIKey of 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?
The InChIKey is AFHDNQNNRIHFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2.C28H30N8O.2C27H34N6O.3CH4/c1-17(2)21-6-4-5-7-22(21)25-33-12-23-27(35-25)38(28(39)36(23)3)13-18-8-10-19(11-9-18)26-34-24(29(30,31)32)14-37(26)20-15-40-16-20;1-18(2)24-21(7-5-12-29-24)25-30-15-22-27(32-25)36(28(37)34(22)4)16-19-8-10-20(11-9-19)26-31-23(17-33(26)3)35-13-6-14-35;2*1-17(2)22-8-6-7-9-23(22)25-28-15-24-26(29-25)32(27(34)31(24)5)16-20-10-12-21(13-11-20)33-19(4)14-18(3)30-33;;;/h4-12,14,17,20H,13,15-16H2,1-3H3;5,7-12,15,17-18H,6,13-14,16H2,1-4H3;2*6-9,14-15,17,20-21H,10-13,16H2,1-5H3;3*1H4.
What are the key properties of 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?
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 has a molecular weight of 2008.52 g/mol, XLogP of 21.64, 22 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157096663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).