2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid

C132H125F8N29O9 — CID 167681646

About 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid

2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid (PubChem CID 167681646) has the molecular formula C132H125F8N29O9 and a molecular weight of 2413.63 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid
• PubChem CID: 167681646
• Molecular Formula: C132H125F8N29O9
• Molecular Weight: 2413.63 g/mol
• Exact Mass: 2412.01
• IUPAC Name: 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid
• SMILES: C.CC(C)(O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2C(C)C(=O)O.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(C3=NC=CC3)cc1)c(=O)n2C.CNc1nc(-c2ccccc2C(C)C)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CNc1nc(-c2cccnc2OC(F)F)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C28H27F3N6O.C27H26N6O3.C26H25N5O.C25H20F5N7O2.C25H23N5O2.CH4/c1-16(2)19-7-5-6-8-20(19)25-34-24(32-3)21-13-23(38)37(27(21)35-25)14-17-9-11-18(12-10-17)26-33-22(15-36(26)4)28(29,30)31;1-17(2)21-7-4-5-8-22(21)24-28-15-23-25(30-24)31(27(36)33(23)18(3)26(34)35)16-19-9-11-20(12-10-19)32-14-6-13-29-32;1-17(2)20-7-4-5-8-21(20)24-28-15-23-25(29-24)31(26(32)30(23)3)16-18-10-12-19(13-11-18)22-9-6-14-27-22;1-31-19-16-10-18(38)37(22(16)35-20(34-19)15-4-3-9-32-23(15)39-24(26)27)11-13-5-7-14(8-6-13)21-33-17(12-36(21)2)25(28,29)30;1-25(2,32)21-7-4-3-6-20(21)23-26-15-18-14-22(31)29(24(18)28-23)16-17-8-10-19(11-9-17)30-13-5-12-27-30;/h5-12,15-16H,13-14H2,1-4H3,(H,32,34,35);4-15,17-18H,16H2,1-3H3,(H,34,35);4-8,10-15,17H,9,16H2,1-3H3;3-9,12,24H,10-11H2,1-2H3,(H,31,34,35);3-13,15,32H,14,16H2,1-2H3;1H4
• InChIKey: VQAKAAABORZWBE-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 431.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.63
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid?

The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid (CID 167681646) is 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid.

What is the SMILES notation for 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid?

The canonical SMILES for 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid is C.CC(C)(O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2C(C)C(=O)O.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(C3=NC=CC3)cc1)c(=O)n2C.CNc1nc(-c2ccccc2C(C)C)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CNc1nc(-c2cccnc2OC(F)F)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid?

The InChIKey is VQAKAAABORZWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O.C27H26N6O3.C26H25N5O.C25H20F5N7O2.C25H23N5O2.CH4/c1-16(2)19-7-5-6-8-20(19)25-34-24(32-3)21-13-23(38)37(27(21)35-25)14-17-9-11-18(12-10-17)26-33-22(15-36(26)4)28(29,30)31;1-17(2)21-7-4-5-8-22(21)24-28-15-23-25(30-24)31(27(36)33(23)18(3)26(34)35)16-19-9-11-20(12-10-19)32-14-6-13-29-32;1-17(2)20-7-4-5-8-21(20)24-28-15-23-25(29-24)31(26(32)30(23)3)16-18-10-12-19(13-11-18)22-9-6-14-27-22;1-31-19-16-10-18(38)37(22(16)35-20(34-19)15-4-3-9-32-23(15)39-24(26)27)11-13-5-7-14(8-6-13)21-33-17(12-36(21)2)25(28,29)30;1-25(2,32)21-7-4-3-6-20(21)23-26-15-18-14-22(31)29(24(18)28-23)16-17-8-10-19(11-9-17)30-13-5-12-27-30;/h5-12,15-16H,13-14H2,1-4H3,(H,32,34,35);4-15,17-18H,16H2,1-3H3,(H,34,35);4-8,10-15,17H,9,16H2,1-3H3;3-9,12,24H,10-11H2,1-2H3,(H,31,34,35);3-13,15,32H,14,16H2,1-2H3;1H4.

What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid?

2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid has a molecular weight of 2413.63 g/mol, XLogP of 23.73, 30 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid is sourced from PubChem (CID 167681646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).