(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C31H38N8 — CID 145308311

About (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145308311) has the molecular formula C31H38N8 and a molecular weight of 522.70 g/mol. Its IUPAC name is (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145308311
• Molecular Formula: C31H38N8
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.32
• IUPAC Name: (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(N5CCN(C)CC5)cncc4[nH]3)c2c1)NC(=C)C(C)CC
• InChI: InChI=1S/C31H38N8/c1-7-20(4)21(5)33-24(9-3)16-22(8-2)23-10-11-26-25(17-23)29(37-36-26)31-34-27-18-32-19-28(30(27)35-31)39-14-12-38(6)13-15-39/h8-11,16-20,33H,3,5,7,12-15H2,1-2,4,6H3,(H,34,35)(H,36,37)/b22-8+,24-16+
• InChIKey: GZHHTWOKZJNERC-SAPZMGRYSA-N
• XLogP: 5.88
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145308311) is (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(N5CCN(C)CC5)cncc4[nH]3)c2c1)NC(=C)C(C)CC.

What is the InChIKey of (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is GZHHTWOKZJNERC-SAPZMGRYSA-N. The full InChI is InChI=1S/C31H38N8/c1-7-20(4)21(5)33-24(9-3)16-22(8-2)23-10-11-26-25(17-23)29(37-36-26)31-34-27-18-32-19-28(30(27)35-31)39-14-12-38(6)13-15-39/h8-11,16-20,33H,3,5,7,12-15H2,1-2,4,6H3,(H,34,35)(H,36,37)/b22-8+,24-16+.

What are the key properties of (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 522.70 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).