5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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

C48H41Br3N20O8 — CID 158513046

About 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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

5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 158513046) has the molecular formula C48H41Br3N20O8 and a molecular weight of 1265.70 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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: 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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: 158513046
• Molecular Formula: C48H41Br3N20O8
• Molecular Weight: 1265.70 g/mol
• Exact Mass: 1262.10
• IUPAC Name: 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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)CCN(C)C(=O)c1[nH]c2ncnc(Nc3cc4c([nH]c3=O)CN=C4)c2c1Br.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/C19H21BrN8O2.C15H11BrN6O3.C14H9BrN6O3/c1-27(2)4-5-28(3)19(30)15-14(20)13-16(22-9-23-17(13)26-15)24-11-6-10-7-21-8-12(10)25-18(11)29;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,4-5,8H2,1-3H3,(H,25,29)(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: HLHINGLLFNWKGC-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 383.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 158513046) is 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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)CCN(C)C(=O)c1[nH]c2ncnc(Nc3cc4c([nH]c3=O)CN=C4)c2c1Br.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 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 HLHINGLLFNWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN8O2.C15H11BrN6O3.C14H9BrN6O3/c1-27(2)4-5-28(3)19(30)15-14(20)13-16(22-9-23-17(13)26-15)24-11-6-10-7-21-8-12(10)25-18(11)29;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,4-5,8H2,1-3H3,(H,25,29)(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-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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?

5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 1265.70 g/mol, XLogP of 6.00, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(dimethylamino)ethyl]-N-methyl-4-[(2-oxo-1,7-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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 158513046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).