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

C32H32N6S — CID 145251829

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

N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145251829) has the molecular formula C32H32N6S and a molecular weight of 532.72 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145251829
• Molecular Formula: C32H32N6S
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.24
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(/c1cccs1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)C5CCCCC5)c4)nc23)[nH]c1C
• InChI: InChI=1S/C32H32N6S/c1-4-9-25(30-12-8-15-39-30)26-17-29(35-21(26)3)32-31-28(37-38-32)14-13-27(36-31)23-16-24(19-33-18-23)34-20(2)22-10-6-5-7-11-22/h4,8-9,12-19,22,34-35H,1-2,5-7,10-11H2,3H3,(H,37,38)/b25-9+
• InChIKey: YDCNUQOEANCFAW-YCPBAFNGSA-N
• XLogP: 8.51
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	8.51
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 N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145251829) is N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C/C=C(/c1cccs1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)C5CCCCC5)c4)nc23)[nH]c1C.

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

The InChIKey is YDCNUQOEANCFAW-YCPBAFNGSA-N. The full InChI is InChI=1S/C32H32N6S/c1-4-9-25(30-12-8-15-39-30)26-17-29(35-21(26)3)32-31-28(37-38-32)14-13-27(36-31)23-16-24(19-33-18-23)34-20(2)22-10-6-5-7-11-22/h4,8-9,12-19,22,34-35H,1-2,5-7,10-11H2,3H3,(H,37,38)/b25-9+.

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

N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 532.72 g/mol, XLogP of 8.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145251829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).