7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C105H95ClF14N25O6+ — CID 159542910

About 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159542910) has the molecular formula C105H95ClF14N25O6+ and a molecular weight of 2104.51 g/mol. Its IUPAC name is 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 159542910
• Molecular Formula: C105H95ClF14N25O6+
• Molecular Weight: 2104.51 g/mol
• Exact Mass: 2102.74
• IUPAC Name: 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: C.C.CC(C)c1ncccc1-c1ncc2c(n1)N(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(C3N=C(Cl)C=[N+]3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)F)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1
• InChI: InChI=1S/C28H25F3N6O.C25H24ClN6O.C25H19F6N7O2.C25H19F5N6O2.2CH4/c1-16(2)23-20(5-4-12-32-23)24-33-14-18-13-22(38)37(26(18)35-24)27(10-11-27)19-8-6-17(7-9-19)25-34-21(15-36(25)3)28(29,30)31;1-15(2)22-19(5-4-10-27-22)23-28-12-18-11-21(33)32(25(18)30-23)13-16-6-8-17(9-7-16)24-29-20(26)14-31(24)3;1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28;1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27;;/h4-9,12,14-16H,10-11,13H2,1-3H3;4-10,12,14-15,24H,11,13H2,1-3H3;3-10,12H,11,13H2,1-2H3;3-11,13,23H,12H2,1-2H3;2*1H4/q;+1
• InChIKey: WOAKAFHAEYXXHU-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 323.56 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.51
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159542910) is 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is C.C.CC(C)c1ncccc1-c1ncc2c(n1)N(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(C3N=C(Cl)C=[N+]3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)F)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1.

What is the InChIKey of 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is WOAKAFHAEYXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O.C25H24ClN6O.C25H19F6N7O2.C25H19F5N6O2.2CH4/c1-16(2)23-20(5-4-12-32-23)24-33-14-18-13-22(38)37(26(18)35-24)27(10-11-27)19-8-6-17(7-9-19)25-34-21(15-36(25)3)28(29,30)31;1-15(2)22-19(5-4-10-27-22)23-28-12-18-11-21(33)32(25(18)30-23)13-16-6-8-17(9-7-16)24-29-20(26)14-31(24)3;1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28;1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27;;/h4-9,12,14-16H,10-11,13H2,1-3H3;4-10,12,14-15,24H,11,13H2,1-3H3;3-10,12H,11,13H2,1-2H3;3-11,13,23H,12H2,1-2H3;2*1H4/q;+1;;;;.

What are the key properties of 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2104.51 g/mol, XLogP of 20.51, 22 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(4-chloro-1-methyl-2H-imidazol-1-ium-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;methane;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one;7-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159542910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).