2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)

C68H53ClN20O6 — CID 157491078

About 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)

2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) (PubChem CID 157491078) has the molecular formula C68H53ClN20O6 and a molecular weight of 1281.76 g/mol. Its IUPAC name is 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one).

Molecular Properties

• Compound Name: 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)
• PubChem CID: 157491078
• Molecular Formula: C68H53ClN20O6
• Molecular Weight: 1281.76 g/mol
• Exact Mass: 1280.41
• IUPAC Name: 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)
• SMILES: COc1ccc(CN2Cc3nc(-n4ccc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3nc(Cl)ccc3C2=O)cc1.O=C1NCc2nc(-n3ccc4cncnc43)ccc21.O=C1NCc2nc(-n3ccc4cncnc43)ccc21.c1ncc2cc[nH]c2n1
• InChI: InChI=1S/C21H17N5O2.C15H13ClN2O2.2C13H9N5O.C6H5N3/c1-28-16-4-2-14(3-5-16)11-25-12-18-17(21(25)27)6-7-19(24-18)26-9-8-15-10-22-13-23-20(15)26;1-20-11-4-2-10(3-5-11)8-18-9-13-12(15(18)19)6-7-14(16)17-13;2*19-13-9-1-2-11(17-10(9)6-15-13)18-4-3-8-5-14-7-16-12(8)18;1-2-8-6-5(1)3-7-4-9-6/h2-10,13H,11-12H2,1H3;2-7H,8-9H2,1H3;2*1-5,7H,6H2,(H,15,19);1-4H,(H,7,8,9)
• InChIKey: BXHBAAKJGOGXLV-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 302.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.76
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?

The IUPAC name of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) (CID 157491078) is 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one).

What is the SMILES notation for 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?

The canonical SMILES for 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) is COc1ccc(CN2Cc3nc(-n4ccc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3nc(Cl)ccc3C2=O)cc1.O=C1NCc2nc(-n3ccc4cncnc43)ccc21.O=C1NCc2nc(-n3ccc4cncnc43)ccc21.c1ncc2cc[nH]c2n1.

What is the InChIKey of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?

The InChIKey is BXHBAAKJGOGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2.C15H13ClN2O2.2C13H9N5O.C6H5N3/c1-28-16-4-2-14(3-5-16)11-25-12-18-17(21(25)27)6-7-19(24-18)26-9-8-15-10-22-13-23-20(15)26;1-20-11-4-2-10(3-5-11)8-18-9-13-12(15(18)19)6-7-14(16)17-13;2*19-13-9-1-2-11(17-10(9)6-15-13)18-4-3-8-5-14-7-16-12(8)18;1-2-8-6-5(1)3-7-4-9-6/h2-10,13H,11-12H2,1H3;2-7H,8-9H2,1H3;2*1-5,7H,6H2,(H,15,19);1-4H,(H,7,8,9).

What are the key properties of 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)?

2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) has a molecular weight of 1281.76 g/mol, XLogP of 8.96, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-7H-pyrrolo[3,4-b]pyridin-5-one;7H-pyrrolo[2,3-d]pyrimidine;bis(2-pyrrolo[2,3-d]pyrimidin-7-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one) is sourced from PubChem (CID 157491078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).