[5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone

C21H24BrN9O2 — CID 87057251

About [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone

[5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 87057251) has the molecular formula C21H24BrN9O2 and a molecular weight of 514.39 g/mol. Its IUPAC name is [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
• PubChem CID: 87057251
• Molecular Formula: C21H24BrN9O2
• Molecular Weight: 514.39 g/mol
• Exact Mass: 513.12
• IUPAC Name: [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
• SMILES: COc1nc2[nH]ncc2cc1Nc1ncnc2[nH]c(C(=O)N3CCC(N(C)C)CC3)c(Br)c12
• InChI: InChI=1S/C21H24BrN9O2/c1-30(2)12-4-6-31(7-5-12)21(32)16-15(22)14-18(23-10-24-19(14)27-16)26-13-8-11-9-25-29-17(11)28-20(13)33-3/h8-10,12H,4-7H2,1-3H3,(H,25,28,29)(H2,23,24,26,27)
• InChIKey: YYPMAMBKCPBAND-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?

The IUPAC name of [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 87057251) is [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?

The canonical SMILES for [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is COc1nc2[nH]ncc2cc1Nc1ncnc2[nH]c(C(=O)N3CCC(N(C)C)CC3)c(Br)c12.

What is the InChIKey of [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?

The InChIKey is YYPMAMBKCPBAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN9O2/c1-30(2)12-4-6-31(7-5-12)21(32)16-15(22)14-18(23-10-24-19(14)27-16)26-13-8-11-9-25-29-17(11)28-20(13)33-3/h8-10,12H,4-7H2,1-3H3,(H,25,28,29)(H2,23,24,26,27).

What are the key properties of [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?

[5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 514.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 87057251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).