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

C130H116F8N28O10 — CID 158637672

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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid (PubChem CID 158637672) has the molecular formula C130H116F8N28O10 and a molecular weight of 2382.53 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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid
• PubChem CID: 158637672
• Molecular Formula: C130H116F8N28O10
• Molecular Weight: 2382.53 g/mol
• Exact Mass: 2380.93
• 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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid
• SMILES: 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.CCC(=O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.CNc1nc(-c2cccnc2OC(F)F)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C27H22F3N5O2.C27H26N6O3.C26H25N5O.C25H20F5N7O2.C25H23N5O2/c1-3-21(36)19-6-4-5-7-20(19)24-31-13-18-12-23(37)35(26(18)33-24)14-16-8-10-17(11-9-16)25-32-22(15-34(25)2)27(28,29)30;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/h4-11,13,15H,3,12,14H2,1-2H3;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
• InChIKey: HZYZCRTUTFIZBV-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 436.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.53
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	3
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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid (CID 158637672) 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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid is 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.CCC(=O)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid?

The InChIKey is HZYZCRTUTFIZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2.C27H26N6O3.C26H25N5O.C25H20F5N7O2.C25H23N5O2/c1-3-21(36)19-6-4-5-7-20(19)24-31-13-18-12-23(37)35(26(18)33-24)14-16-8-10-17(11-9-16)25-32-22(15-34(25)2)27(28,29)30;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/h4-11,13,15H,3,12,14H2,1-2H3;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.

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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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 2382.53 g/mol, XLogP of 22.52, 30 rotatable bonds, 3 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;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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 158637672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).