5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one

C48H38Br3N19O8 — CID 158524975

About 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one

5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 158524975) has the molecular formula C48H38Br3N19O8 and a molecular weight of 1248.67 g/mol. Its IUPAC name is 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

• Compound Name: 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one
• PubChem CID: 158524975
• Molecular Formula: C48H38Br3N19O8
• Molecular Weight: 1248.67 g/mol
• Exact Mass: 1245.07
• IUPAC Name: 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one
• SMILES: COc1nc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2.O=C(O)c1[nH]c2ncnc(Nc3cc4c([nH]c3=O)CN=C4)c2c1Br.O=C(c1[nH]c2ncnc(Nc3cc4c([nH]c3=O)CN=C4)c2c1Br)N1CCCCC1
• InChI: InChI=1S/C19H18BrN7O2.C15H11BrN6O3.C14H9BrN6O3/c20-14-13-16(24-11-6-10-7-21-8-12(10)25-18(11)28)22-9-23-17(13)26-15(14)19(29)27-4-2-1-3-5-27;1-25-14-7(2-6-3-17-4-8(6)21-14)20-12-9-10(16)11(15(23)24)22-13(9)19-5-18-12;15-9-8-11(17-4-18-12(8)21-10(9)14(23)24)19-6-1-5-2-16-3-7(5)20-13(6)22/h6-7,9H,1-5,8H2,(H,25,28)(H2,22,23,24,26);2-3,5H,4H2,1H3,(H,23,24)(H2,18,19,20,22);1-2,4H,3H2,(H,20,22)(H,23,24)(H2,17,18,19,21)
• InChIKey: HMRIXRUDCQQZFW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 380.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1248.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one?

The IUPAC name of 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 158524975) is 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one.

What is the SMILES notation for 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one?

The canonical SMILES for 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one is COc1nc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2.O=C(O)c1[nH]c2ncnc(Nc3cc4c([nH]c3=O)CN=C4)c2c1Br.O=C(c1[nH]c2ncnc(Nc3cc4c([nH]c3=O)CN=C4)c2c1Br)N1CCCCC1.

What is the InChIKey of 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one?

The InChIKey is HMRIXRUDCQQZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O2.C15H11BrN6O3.C14H9BrN6O3/c20-14-13-16(24-11-6-10-7-21-8-12(10)25-18(11)28)22-9-23-17(13)26-15(14)19(29)27-4-2-1-3-5-27;1-25-14-7(2-6-3-17-4-8(6)21-14)20-12-9-10(16)11(15(23)24)22-13(9)19-5-18-12;15-9-8-11(17-4-18-12(8)21-10(9)14(23)24)19-6-1-5-2-16-3-7(5)20-13(6)22/h6-7,9H,1-5,8H2,(H,25,28)(H2,22,23,24,26);2-3,5H,4H2,1H3,(H,23,24)(H2,18,19,20,22);1-2,4H,3H2,(H,20,22)(H,23,24)(H2,17,18,19,21).

What are the key properties of 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one?

5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 1248.67 g/mol, XLogP of 6.99, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;5-bromo-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;3-[[5-bromo-6-(piperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 158524975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).