9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C112H111F6N27O5 — CID 160855441

IUPAC9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)c(=O)n2C.Cc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.Cc1cc(N2CCC2)nn1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C29H27F3N6O2.C28H26F3N7O.C28H30N8O.C27H28N6O/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;1-16(2)22-19(6-5-13-32-22)23-33-14-20-25(35-23)38(26(39)37(20)4)27(11-12-27)18-9-7-17(8-10-18)24-34-21(15-36(24)3)28(29,30)31;1-18(2)25-22(7-5-12-29-25)26-30-16-23-27(31-26)35(28(37)33(23)4)17-20-8-10-21(11-9-20)36-19(3)15-24(32-36)34-13-6-14-34;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;5-10,13-16H,11-12H2,1-4H3;5,7-12,15-16,18H,6,13-14,17H2,1-4H3;6-15,17H,16H2,1-5H3
InChIKeySJUKUCVEPKUPEN-UHFFFAOYSA-N
MW2029.29 g/mol
LogP19.53
Rot. Bonds22

About 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 160855441) has the molecular formula C112H111F6N27O5 and a molecular weight of 2029.29 g/mol. Its IUPAC name is 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID160855441
Molecular FormulaC112H111F6N27O5
Molecular Weight2029.29 g/mol
Exact Mass2027.92
IUPAC Name9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)c(=O)n2C.Cc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.Cc1cc(N2CCC2)nn1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C29H27F3N6O2.C28H26F3N7O.C28H30N8O.C27H28N6O/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;1-16(2)22-19(6-5-13-32-22)23-33-14-20-25(35-23)38(26(39)37(20)4)27(11-12-27)18-9-7-17(8-10-18)24-34-21(15-36(24)3)28(29,30)31;1-18(2)25-22(7-5-12-29-25)26-30-16-23-27(31-26)35(28(37)33(23)4)17-20-8-10-21(11-9-20)36-19(3)15-24(32-36)34-13-6-14-34;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;5-10,13-16H,11-12H2,1-4H3;5,7-12,15-16,18H,6,13-14,17H2,1-4H3;6-15,17H,16H2,1-5H3
InChIKeySJUKUCVEPKUPEN-UHFFFAOYSA-N
XLogP19.53
TPSA320.37 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.29
LogP ≤ 519.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(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-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 160855441) is 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(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-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.CC(C)c1ncccc1-c1ncc2c(n1)n(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)c(=O)n2C.Cc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.Cc1cc(N2CCC2)nn1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is SJUKUCVEPKUPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2.C28H26F3N7O.C28H30N8O.C27H28N6O/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;1-16(2)22-19(6-5-13-32-22)23-33-14-20-25(35-23)38(26(39)37(20)4)27(11-12-27)18-9-7-17(8-10-18)24-34-21(15-36(24)3)28(29,30)31;1-18(2)25-22(7-5-12-29-25)26-30-16-23-27(31-26)35(28(37)33(23)4)17-20-8-10-21(11-9-20)36-19(3)15-24(32-36)34-13-6-14-34;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;5-10,13-16H,11-12H2,1-4H3;5,7-12,15-16,18H,6,13-14,17H2,1-4H3;6-15,17H,16H2,1-5H3.
What are the key properties of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 2029.29 g/mol, XLogP of 19.53, 22 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 160855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).