7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane

C114H110F9N22O6+ — CID 159022166

About 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane

7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane (PubChem CID 159022166) has the molecular formula C114H110F9N22O6+ and a molecular weight of 2055.26 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;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane.

Molecular Properties

• Compound Name: 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane
• PubChem CID: 159022166
• Molecular Formula: C114H110F9N22O6+
• Molecular Weight: 2055.26 g/mol
• Exact Mass: 2053.88
• IUPAC Name: 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane
• SMILES: C.C.C.C.CCOC(=O)[n+]1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4ccccc4C4CC4)nc32)cc1.O=C1Cc2cnc(-c3cc(C(F)(F)F)ccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C29H25F3N6O.C28H27N6O3.C27H22F3N5O.C26H20F3N5O.4CH4/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;1-3-37-28(36)33-16-18(2)31-34(33)22-12-8-19(9-13-22)17-32-25(35)14-21-15-29-26(30-27(21)32)24-7-5-4-6-23(24)20-10-11-20;1-34-15-22(27(28,29)30)32-25(34)18-8-6-16(7-9-18)14-35-23(36)12-19-13-31-24(33-26(19)35)21-5-3-2-4-20(21)17-10-11-17;27-26(28,29)19-6-9-21(17-4-5-17)22(13-19)24-30-14-18-12-23(35)33(25(18)32-24)15-16-2-7-20(8-3-16)34-11-1-10-31-34;;;;/h2-9,14,16,18,20H,10-13,15H2,1H3;4-9,12-13,15-16,20H,3,10-11,14,17H2,1-2H3;2-9,13,15,17H,10-12,14H2,1H3;1-3,6-11,13-14,17H,4-5,12,15H2;4*1H4/q;+1
• InChIKey: GJCRCJGKFJXTAI-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 292.44 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.26
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane?

The IUPAC name of 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane (CID 159022166) is 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane.

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;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane?

The canonical SMILES for 7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane is C.C.C.C.CCOC(=O)[n+]1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C3CC3)c3cnc(-c4ccccc4C4CC4)nc32)cc1.O=C1Cc2cnc(-c3cc(C(F)(F)F)ccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)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;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane?

The InChIKey is GJCRCJGKFJXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O.C28H27N6O3.C27H22F3N5O.C26H20F3N5O.4CH4/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;1-3-37-28(36)33-16-18(2)31-34(33)22-12-8-19(9-13-22)17-32-25(35)14-21-15-29-26(30-27(21)32)24-7-5-4-6-23(24)20-10-11-20;1-34-15-22(27(28,29)30)32-25(34)18-8-6-16(7-9-18)14-35-23(36)12-19-13-31-24(33-26(19)35)21-5-3-2-4-20(21)17-10-11-17;27-26(28,29)19-6-9-21(17-4-5-17)22(13-19)24-30-14-18-12-23(35)33(25(18)32-24)15-16-2-7-20(8-3-16)34-11-1-10-31-34;;;;/h2-9,14,16,18,20H,10-13,15H2,1H3;4-9,12-13,15-16,20H,3,10-11,14,17H2,1-2H3;2-9,13,15,17H,10-12,14H2,1H3;1-3,6-11,13-14,17H,4-5,12,15H2;4*1H4/q;+1;;;;;;.

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;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane?

7-cyclopropyl-2-(2-cyclopropylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane has a molecular weight of 2055.26 g/mol, XLogP of 23.23, 22 rotatable bonds, 0 hydrogen bond donors, and 24 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;2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-4-methyltriazol-1-ium-1-carboxylate;methane is sourced from PubChem (CID 159022166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).