7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C111H100F7N25O4 — CID 161290820

IUPAC7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3ncc4c3CNC4)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3ncc4c3CNC4)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4cccnc4C4CC4)nc32)cc1
InChIInChI=1S/C29H25F3N6O.C28H24F3N7O.C27H25FN6O.C27H26N6O/c1-36-16-24(29(30,31)32)34-26(36)19-8-6-17(7-9-19)15-37-27-23(38(28(37)39)20-12-13-20)14-33-25(35-27)22-5-3-2-4-21(22)18-10-11-18;1-36-15-22(28(29,30)31)34-25(36)18-6-4-16(5-7-18)14-37-26-21(38(27(37)39)19-10-11-19)13-33-24(35-26)20-3-2-12-32-23(20)17-8-9-17;1-16(2)25-21(4-3-5-22(25)28)26-30-12-18-10-24(35)33(27(18)32-26)15-17-6-8-20(9-7-17)34-23-14-29-11-19(23)13-31-34;1-17(2)22-5-3-4-6-23(22)26-29-13-19-11-25(34)32(27(19)31-26)16-18-7-9-21(10-8-18)33-24-15-28-12-20(24)14-30-33/h2-9,14,16,18,20H,10-13,15H2,1H3;2-7,12-13,15,17,19H,8-11,14H2,1H3;3-9,12-13,16,29H,10-11,14-15H2,1-2H3;3-10,13-14,17,28H,11-12,15-16H2,1-2H3
InChIKeyVGHYTQAVWJBAHW-UHFFFAOYSA-N
MW1981.18 g/mol
LogP19.70
Rot. Bonds22

About 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161290820) has the molecular formula C111H100F7N25O4 and a molecular weight of 1981.18 g/mol. Its IUPAC name is 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161290820
Molecular FormulaC111H100F7N25O4
Molecular Weight1981.18 g/mol
Exact Mass1979.83
IUPAC Name7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3ncc4c3CNC4)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3ncc4c3CNC4)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4cccnc4C4CC4)nc32)cc1
InChIInChI=1S/C29H25F3N6O.C28H24F3N7O.C27H25FN6O.C27H26N6O/c1-36-16-24(29(30,31)32)34-26(36)19-8-6-17(7-9-19)15-37-27-23(38(28(37)39)20-12-13-20)14-33-25(35-27)22-5-3-2-4-21(22)18-10-11-18;1-36-15-22(28(29,30)31)34-25(36)18-6-4-16(5-7-18)14-37-26-21(38(27(37)39)19-10-11-19)13-33-24(35-26)20-3-2-12-32-23(20)17-8-9-17;1-16(2)25-21(4-3-5-22(25)28)26-30-12-18-10-24(35)33(27(18)32-26)15-17-6-8-20(9-7-17)34-23-14-29-11-19(23)13-31-34;1-17(2)22-5-3-4-6-23(22)26-29-13-19-11-25(34)32(27(19)31-26)16-18-7-9-21(10-8-18)33-24-15-28-12-20(24)14-30-33/h2-9,14,16,18,20H,10-13,15H2,1H3;2-7,12-13,15,17,19H,8-11,14H2,1H3;3-9,12-13,16,29H,10-11,14-15H2,1-2H3;3-10,13-14,17,28H,11-12,15-16H2,1-2H3
InChIKeyVGHYTQAVWJBAHW-UHFFFAOYSA-N
XLogP19.70
TPSA305.83 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.18
LogP ≤ 519.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Analyze 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161290820) is 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3ncc4c3CNC4)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3ncc4c3CNC4)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4cccnc4C4CC4)nc32)cc1.
What is the InChIKey of 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VGHYTQAVWJBAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O.C28H24F3N7O.C27H25FN6O.C27H26N6O/c1-36-16-24(29(30,31)32)34-26(36)19-8-6-17(7-9-19)15-37-27-23(38(28(37)39)20-12-13-20)14-33-25(35-27)22-5-3-2-4-21(22)18-10-11-18;1-36-15-22(28(29,30)31)34-25(36)18-6-4-16(5-7-18)14-37-26-21(38(27(37)39)19-10-11-19)13-33-24(35-26)20-3-2-12-32-23(20)17-8-9-17;1-16(2)25-21(4-3-5-22(25)28)26-30-12-18-10-24(35)33(27(18)32-26)15-17-6-8-20(9-7-17)34-23-14-29-11-19(23)13-31-34;1-17(2)22-5-3-4-6-23(22)26-29-13-19-11-25(34)32(27(19)31-26)16-18-7-9-21(10-8-18)33-24-15-28-12-20(24)14-30-33/h2-9,14,16,18,20H,10-13,15H2,1H3;2-7,12-13,15,17,19H,8-11,14H2,1H3;3-9,12-13,16,29H,10-11,14-15H2,1-2H3;3-10,13-14,17,28H,11-12,15-16H2,1-2H3.
What are the key properties of 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1981.18 g/mol, XLogP of 19.70, 22 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-cyclopropyl-2-(2-cyclopropyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161290820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).