1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

C32H40N8 — CID 137033053

About 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137033053) has the molecular formula C32H40N8 and a molecular weight of 536.73 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 137033053
• Molecular Formula: C32H40N8
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.34
• IUPAC Name: 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: C=C/C=C(\c1cc(-c2n[nH]c3cnc(-c4cncc(CNCC5CCCC5)c4)cc23)[nH]c1C)N1CCN(C)CC1
• InChI: InChI=1S/C32H40N8/c1-4-7-31(40-12-10-39(3)11-13-40)26-15-29(36-22(26)2)32-27-16-28(35-21-30(27)37-38-32)25-14-24(19-34-20-25)18-33-17-23-8-5-6-9-23/h4,7,14-16,19-21,23,33,36H,1,5-6,8-13,17-18H2,2-3H3,(H,37,38)/b31-7+
• InChIKey: QAAYSMAOKQUSJA-XSRQVHLBSA-N
• XLogP: 5.38
• 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	5.38
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 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 137033053) is 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is C=C/C=C(\c1cc(-c2n[nH]c3cnc(-c4cncc(CNCC5CCCC5)c4)cc23)[nH]c1C)N1CCN(C)CC1.

What is the InChIKey of 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is QAAYSMAOKQUSJA-XSRQVHLBSA-N. The full InChI is InChI=1S/C32H40N8/c1-4-7-31(40-12-10-39(3)11-13-40)26-15-29(36-22(26)2)32-27-16-28(35-21-30(27)37-38-32)25-14-24(19-34-20-25)18-33-17-23-8-5-6-9-23/h4,7,14-16,19-21,23,33,36H,1,5-6,8-13,17-18H2,2-3H3,(H,37,38)/b31-7+.

What are the key properties of 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 536.73 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137033053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).