4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene

C132H125Cl2F8N15O28 — CID 158592703

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene (PubChem CID 158592703) has the molecular formula C132H125Cl2F8N15O28 and a molecular weight of 2592.42 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;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene.

Molecular Properties

• Compound Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene
• PubChem CID: 158592703
• Molecular Formula: C132H125Cl2F8N15O28
• Molecular Weight: 2592.42 g/mol
• Exact Mass: 2589.81
• IUPAC Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene
• SMILES: CC(O)(C(=O)O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CCOC(=O)C(C)(O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CCOC(=O)C(C)(O)c1ccc(N)cc1.CCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)Cl.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(C)(O)C(C)=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=[N+]([O-])c1ccccc1
• InChI: InChI=1S/C32H29F2N3O5.C24H21F2N3O4.C22H17F2N3O4.C21H16ClF2N3O3.C11H13NO5.C11H15NO3.C6H5NO2.C5H9ClO2/c1-18(38)32(2,40)21-11-8-19(9-12-21)14-25-29-26(36-30(35-25)28-23(33)6-5-7-24(28)34)17-37(31(29)39)16-20-10-13-22(41-3)15-27(20)42-4;1-3-33-23(31)24(2,32)14-9-7-13(8-10-14)11-17-20-18(12-27-22(20)30)29-21(28-17)19-15(25)5-4-6-16(19)26;1-22(31,21(29)30)12-7-5-11(6-8-12)9-15-18-16(10-25-20(18)28)27-19(26-15)17-13(23)3-2-4-14(17)24;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;1-3-17-10(13)11(2,14)8-4-6-9(7-5-8)12(15)16;1-3-15-10(13)11(2,14)8-4-6-9(12)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6/h5-13,15,40H,14,16-17H2,1-4H3;4-10,32H,3,11-12H2,1-2H3,(H,27,30);2-8,31H,9-10H2,1H3,(H,25,28)(H,29,30);3-8H,9-10H2,1-2H3;4-7,14H,3H2,1-2H3;4-7,14H,3,12H2,1-2H3;1-5H;4H,3H2,1-2H3
• InChIKey: HUQGRRFKQFFWIK-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 611.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.42
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene (CID 158592703) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene.

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;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene is CC(O)(C(=O)O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CCOC(=O)C(C)(O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CCOC(=O)C(C)(O)c1ccc(N)cc1.CCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)Cl.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(C)(O)C(C)=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=[N+]([O-])c1ccccc1.

What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

The InChIKey is HUQGRRFKQFFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5.C24H21F2N3O4.C22H17F2N3O4.C21H16ClF2N3O3.C11H13NO5.C11H15NO3.C6H5NO2.C5H9ClO2/c1-18(38)32(2,40)21-11-8-19(9-12-21)14-25-29-26(36-30(35-25)28-23(33)6-5-7-24(28)34)17-37(31(29)39)16-20-10-13-22(41-3)15-27(20)42-4;1-3-33-23(31)24(2,32)14-9-7-13(8-10-14)11-17-20-18(12-27-22(20)30)29-21(28-17)19-15(25)5-4-6-16(19)26;1-22(31,21(29)30)12-7-5-11(6-8-12)9-15-18-16(10-25-20(18)28)27-19(26-15)17-13(23)3-2-4-14(17)24;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;1-3-17-10(13)11(2,14)8-4-6-9(7-5-8)12(15)16;1-3-15-10(13)11(2,14)8-4-6-9(12)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6/h5-13,15,40H,14,16-17H2,1-4H3;4-10,32H,3,11-12H2,1-2H3,(H,27,30);2-8,31H,9-10H2,1H3,(H,25,28)(H,29,30);3-8H,9-10H2,1-2H3;4-7,14H,3H2,1-2H3;4-7,14H,3,12H2,1-2H3;1-5H;4H,3H2,1-2H3.

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;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene?

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene has a molecular weight of 2592.42 g/mol, XLogP of 19.98, 35 rotatable bonds, 9 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;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-hydroxy-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoic acid;ethyl 2-(4-aminophenyl)-2-hydroxypropanoate;ethyl 2-chloropropanoate;ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-hydroxypropanoate;ethyl 2-hydroxy-2-(4-nitrophenyl)propanoate;nitrobenzene is sourced from PubChem (CID 158592703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).