(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C31H37N7 — CID 145246111

About (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145246111) has the molecular formula C31H37N7 and a molecular weight of 507.69 g/mol. Its IUPAC name is (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145246111
• Molecular Formula: C31H37N7
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.31
• IUPAC Name: (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(N5CCCCC5)cncc4[nH]3)n[nH]c2cn1)NC(=C)C(C)CC
• InChI: InChI=1S/C31H37N7/c1-6-20(4)21(5)34-23(8-3)14-22(7-2)26-16-25-29(18-33-26)36-37-31(25)27-15-24-28(35-27)17-32-19-30(24)38-12-10-9-11-13-38/h7-8,14-20,34-35H,3,5-6,9-13H2,1-2,4H3,(H,36,37)/b22-7+,23-14+
• InChIKey: KENKJPKQWQKVLB-WXGZRODYSA-N
• XLogP: 7.11
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	7.11
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 (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145246111) is (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-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-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(N5CCCCC5)cncc4[nH]3)n[nH]c2cn1)NC(=C)C(C)CC.

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

The InChIKey is KENKJPKQWQKVLB-WXGZRODYSA-N. The full InChI is InChI=1S/C31H37N7/c1-6-20(4)21(5)34-23(8-3)14-22(7-2)26-16-25-29(18-33-26)36-37-31(25)27-15-24-28(35-27)17-32-19-30(24)38-12-10-9-11-13-38/h7-8,14-20,34-35H,3,5-6,9-13H2,1-2,4H3,(H,36,37)/b22-7+,23-14+.

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

(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 507.69 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145246111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).