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

C51H45Br3N20O8 — CID 158223086

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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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 158223086) has the molecular formula C51H45Br3N20O8 and a molecular weight of 1305.76 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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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: 158223086
• Molecular Formula: C51H45Br3N20O8
• Molecular Weight: 1305.76 g/mol
• Exact Mass: 1302.13
• 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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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: COc1nc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCC(N(C)C)CC4)c(Br)c13)C=NC2.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/C22H25BrN8O2.C15H11BrN6O3.C14H9BrN6O3/c1-30(2)13-4-6-31(7-5-13)22(32)18-17(23)16-19(25-11-26-20(16)29-18)27-14-8-12-9-24-10-15(12)28-21(14)33-3;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/h8-9,11,13H,4-7,10H2,1-3H3,(H2,25,26,27,29);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: GDMCLVZABAHLPE-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 373.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.76
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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 158223086) 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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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 COc1nc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCC(N(C)C)CC4)c(Br)c13)C=NC2.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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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 GDMCLVZABAHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN8O2.C15H11BrN6O3.C14H9BrN6O3/c1-30(2)13-4-6-31(7-5-13)22(32)18-17(23)16-19(25-11-26-20(16)29-18)27-14-8-12-9-24-10-15(12)28-21(14)33-3;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/h8-9,11,13H,4-7,10H2,1-3H3,(H2,25,26,27,29);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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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-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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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 1305.76 g/mol, XLogP of 7.25, 12 rotatable bonds, 9 hydrogen bond donors, and 21 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-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;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 158223086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).