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

C29H32N6 — CID 145038426

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

5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145038426) has the molecular formula C29H32N6 and a molecular weight of 464.62 g/mol. Its IUPAC name is 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145038426
• Molecular Formula: C29H32N6
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.27
• IUPAC Name: 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine
• SMILES: C=C/C=C\c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CC5CCCCC5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C29H32N6/c1-4-5-11-22-15-27(33-20(22)3)28-26-14-24(17-31-29(26)35-34-28)23-13-25(18-30-16-23)32-19(2)12-21-9-7-6-8-10-21/h4-5,11,13-18,21,32-33H,1-2,6-10,12H2,3H3,(H,31,34,35)/b11-5-
• InChIKey: ZWBYTJFDHXOGEH-WZUFQYTHSA-N
• XLogP: 7.42
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine (CID 145038426) is 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine.

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

The canonical SMILES for 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine is C=C/C=C\c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)CC5CCCCC5)c4)cc23)[nH]c1C.

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

The InChIKey is ZWBYTJFDHXOGEH-WZUFQYTHSA-N. The full InChI is InChI=1S/C29H32N6/c1-4-5-11-22-15-27(33-20(22)3)28-26-14-24(17-31-29(26)35-34-28)23-13-25(18-30-16-23)32-19(2)12-21-9-7-6-8-10-21/h4-5,11,13-18,21,32-33H,1-2,6-10,12H2,3H3,(H,31,34,35)/b11-5-.

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

5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 464.62 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145038426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).