(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine

C32H40N8 — CID 145246231

About (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145246231) has the molecular formula C32H40N8 and a molecular weight of 536.73 g/mol. Its IUPAC name is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145246231
• Molecular Formula: C32H40N8
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.34
• IUPAC Name: (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(N5CCN(C)CC5)cncc4[nH]3)n[nH]c2cn1)CNCC1CCCC1
• InChI: InChI=1S/C32H40N8/c1-4-22(17-33-18-23-8-6-7-9-23)14-24(5-2)27-16-26-30(20-35-27)37-38-32(26)28-15-25-29(36-28)19-34-21-31(25)40-12-10-39(3)11-13-40/h4-5,14-16,19-21,23,33,36H,1,6-13,17-18H2,2-3H3,(H,37,38)/b22-14+,24-5+
• InChIKey: QNSJDNCVQGEDNN-RRNDANJSSA-N
• XLogP: 5.55
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	5.55
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 (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145246231) is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(N5CCN(C)CC5)cncc4[nH]3)n[nH]c2cn1)CNCC1CCCC1.

What is the InChIKey of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is QNSJDNCVQGEDNN-RRNDANJSSA-N. The full InChI is InChI=1S/C32H40N8/c1-4-22(17-33-18-23-8-6-7-9-23)14-24(5-2)27-16-26-30(20-35-27)37-38-32(26)28-15-25-29(36-28)19-34-21-31(25)40-12-10-39(3)11-13-40/h4-5,14-16,19-21,23,33,36H,1,6-13,17-18H2,2-3H3,(H,37,38)/b22-14+,24-5+.

What are the key properties of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 536.73 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145246231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).