5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine

C30H29N7 — CID 137034210

About 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine

5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine (PubChem CID 137034210) has the molecular formula C30H29N7 and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine
• PubChem CID: 137034210
• Molecular Formula: C30H29N7
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.25
• IUPAC Name: 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine
• SMILES: C=C/C=C(/c1ccncc1)c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CCC)c4)cc23)[nH]c1C
• InChI: InChI=1S/C30H29N7/c1-5-7-19(3)34-24-13-22(16-32-18-24)23-14-27-29(36-37-30(27)33-17-23)28-15-26(20(4)35-28)25(8-6-2)21-9-11-31-12-10-21/h6,8-18,34-35H,2-3,5,7H2,1,4H3,(H,33,36,37)/b25-8-
• InChIKey: CDXHUPPCENMBKH-JAHAZDFLSA-N
• XLogP: 7.06
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The IUPAC name of 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine (CID 137034210) is 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine.

What is the SMILES notation for 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The canonical SMILES for 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine is C=C/C=C(/c1ccncc1)c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CCC)c4)cc23)[nH]c1C.

What is the InChIKey of 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The InChIKey is CDXHUPPCENMBKH-JAHAZDFLSA-N. The full InChI is InChI=1S/C30H29N7/c1-5-7-19(3)34-24-13-22(16-32-18-24)23-14-27-29(36-37-30(27)33-17-23)28-15-26(20(4)35-28)25(8-6-2)21-9-11-31-12-10-21/h6,8-18,34-35H,2-3,5,7H2,1,4H3,(H,33,36,37)/b25-8-.

What are the key properties of 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine?

5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine has a molecular weight of 487.61 g/mol, XLogP of 7.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine is sourced from PubChem (CID 137034210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).