4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C126H137BrClF6N17O27 — CID 159112178

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159112178) has the molecular formula C126H137BrClF6N17O27 and a molecular weight of 2550.92 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 159112178
• Molecular Formula: C126H137BrClF6N17O27
• Molecular Weight: 2550.92 g/mol
• Exact Mass: 2547.86
• IUPAC Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(C)(NC(=O)OC(C)(C)C)c1ccc(N)cc1.COC(=O)C(C)(NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1Br.COC(=O)[C@@](C)(N)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.COC(=O)[C@@](C)(NC(=O)OC(C)(C)C)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.COC(=O)[C@@](C)(NC(=O)OC(C)(C)C)c1ccc(N)cc1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C37H38F2N4O7.C23H20F2N4O3.C21H16ClF2N3O3.C15H19BrN2O6.2C15H22N2O4/c1-36(2,3)50-35(46)42-37(4,34(45)49-7)23-14-11-21(12-15-23)17-27-31-28(41-32(40-27)30-25(38)9-8-10-26(30)39)20-43(33(31)44)19-22-13-16-24(47-5)18-29(22)48-6;1-23(26,22(31)32-2)13-8-6-12(7-9-13)10-16-19-17(11-27-21(19)30)29-20(28-16)18-14(24)4-3-5-15(18)25;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-14(2,3)24-13(20)17-15(4,12(19)23-5)10-7-6-9(18(21)22)8-11(10)16;2*1-14(2,3)21-13(19)17-15(4,12(18)20-5)10-6-8-11(16)9-7-10/h8-16,18H,17,19-20H2,1-7H3,(H,42,46);3-9H,10-11,26H2,1-2H3,(H,27,30);3-8H,9-10H2,1-2H3;6-8H,1-5H3,(H,17,20);2*6-9H,16H2,1-5H3,(H,17,19)/t37-;23-;;;15-;/m00..0./s1
• InChIKey: KEQCYFUOPHNXEK-FPNJFVLZSA-N
• XLogP: 20.58
• TPSA: 590.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2550.92
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159112178) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(NC(=O)OC(C)(C)C)c1ccc(N)cc1.COC(=O)C(C)(NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1Br.COC(=O)[C@@](C)(N)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.COC(=O)[C@@](C)(NC(=O)OC(C)(C)C)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.COC(=O)[C@@](C)(NC(=O)OC(C)(C)C)c1ccc(N)cc1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is KEQCYFUOPHNXEK-FPNJFVLZSA-N. The full InChI is InChI=1S/C37H38F2N4O7.C23H20F2N4O3.C21H16ClF2N3O3.C15H19BrN2O6.2C15H22N2O4/c1-36(2,3)50-35(46)42-37(4,34(45)49-7)23-14-11-21(12-15-23)17-27-31-28(41-32(40-27)30-25(38)9-8-10-26(30)39)20-43(33(31)44)19-22-13-16-24(47-5)18-29(22)48-6;1-23(26,22(31)32-2)13-8-6-12(7-9-13)10-16-19-17(11-27-21(19)30)29-20(28-16)18-14(24)4-3-5-15(18)25;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-14(2,3)24-13(20)17-15(4,12(19)23-5)10-7-6-9(18(21)22)8-11(10)16;2*1-14(2,3)21-13(19)17-15(4,12(18)20-5)10-6-8-11(16)9-7-10/h8-16,18H,17,19-20H2,1-7H3,(H,42,46);3-9H,10-11,26H2,1-2H3,(H,27,30);3-8H,9-10H2,1-2H3;6-8H,1-5H3,(H,17,20);2*6-9H,16H2,1-5H3,(H,17,19)/t37-;23-;;;15-;/m00..0./s1.

What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 2550.92 g/mol, XLogP of 20.58, 30 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159112178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).