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

C28H30N6 — CID 137033185

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

5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine (PubChem CID 137033185) has the molecular formula C28H30N6 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine
• PubChem CID: 137033185
• Molecular Formula: C28H30N6
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.25
• IUPAC Name: 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine
• SMILES: C=C/C=C\c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)C5CCCCC5)c4)nc23)[nH]c1C
• InChI: InChI=1S/C28H30N6/c1-4-5-9-21-15-26(31-19(21)3)28-27-25(33-34-28)13-12-24(32-27)22-14-23(17-29-16-22)30-18(2)20-10-7-6-8-11-20/h4-5,9,12-17,20,30-31H,1-2,6-8,10-11H2,3H3,(H,33,34)/b9-5-
• InChIKey: MMZPKFHKGUGEKW-UITAMQMPSA-N
• XLogP: 7.03
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	7.03
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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine?

The IUPAC name of 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine (CID 137033185) is 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine.

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

The canonical SMILES for 5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine is C=C/C=C\c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)C5CCCCC5)c4)nc23)[nH]c1C.

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

The InChIKey is MMZPKFHKGUGEKW-UITAMQMPSA-N. The full InChI is InChI=1S/C28H30N6/c1-4-5-9-21-15-26(31-19(21)3)28-27-25(33-34-28)13-12-24(32-27)22-14-23(17-29-16-22)30-18(2)20-10-7-6-8-11-20/h4-5,9,12-17,20,30-31H,1-2,6-8,10-11H2,3H3,(H,33,34)/b9-5-.

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

5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine has a molecular weight of 450.59 g/mol, XLogP of 7.03, 7 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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(1-cyclohexylethenyl)pyridin-3-amine is sourced from PubChem (CID 137033185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).