3-[[5-bromo-6-[4-(dimethylamino)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

C50H43Br3N20O8 — CID 157221459

About 3-[[5-bromo-6-[4-(dimethylamino)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-[4-(dimethylamino)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 (PubChem CID 157221459) has the molecular formula C50H43Br3N20O8 and a molecular weight of 1291.74 g/mol. Its IUPAC name is 3-[[5-bromo-6-[4-(dimethylamino)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.

Molecular Properties

• Compound Name: 3-[[5-bromo-6-[4-(dimethylamino)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
• PubChem CID: 157221459
• Molecular Formula: C50H43Br3N20O8
• Molecular Weight: 1291.74 g/mol
• Exact Mass: 1288.11
• IUPAC Name: 3-[[5-bromo-6-[4-(dimethylamino)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
• SMILES: CN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cc5c([nH]c4=O)CN=C5)c3c2Br)CC1.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
• InChI: InChI=1S/C21H23BrN8O2.C15H11BrN6O3.C14H9BrN6O3/c1-29(2)12-3-5-30(6-4-12)21(32)17-16(22)15-18(24-10-25-19(15)28-17)26-13-7-11-8-23-9-14(11)27-20(13)31;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/h7-8,10,12H,3-6,9H2,1-2H3,(H,27,31)(H2,24,25,26,28);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: ATASWUVDOPZYQZ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 383.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-6-[4-(dimethylamino)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?

The IUPAC name of 3-[[5-bromo-6-[4-(dimethylamino)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 (CID 157221459) is 3-[[5-bromo-6-[4-(dimethylamino)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.

What is the SMILES notation for 3-[[5-bromo-6-[4-(dimethylamino)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?

The canonical SMILES for 3-[[5-bromo-6-[4-(dimethylamino)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 is CN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cc5c([nH]c4=O)CN=C5)c3c2Br)CC1.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.

What is the InChIKey of 3-[[5-bromo-6-[4-(dimethylamino)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?

The InChIKey is ATASWUVDOPZYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN8O2.C15H11BrN6O3.C14H9BrN6O3/c1-29(2)12-3-5-30(6-4-12)21(32)17-16(22)15-18(24-10-25-19(15)28-17)26-13-7-11-8-23-9-14(11)27-20(13)31;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/h7-8,10,12H,3-6,9H2,1-2H3,(H,27,31)(H2,24,25,26,28);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 3-[[5-bromo-6-[4-(dimethylamino)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-[4-(dimethylamino)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 has a molecular weight of 1291.74 g/mol, XLogP of 6.53, 11 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-6-[4-(dimethylamino)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 is sourced from PubChem (CID 157221459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).