(3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

C29H30N8 — CID 145246109

About (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145246109) has the molecular formula C29H30N8 and a molecular weight of 490.62 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145246109
• Molecular Formula: C29H30N8
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.26
• IUPAC Name: (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-n5cnc(C)c5)cncc4[nH]3)n[nH]c2cn1)NC(=C)CCC
• InChI: InChI=1S/C29H30N8/c1-6-9-18(4)33-21(8-3)10-20(7-2)24-12-23-27(14-31-24)35-36-29(23)25-11-22-26(34-25)13-30-15-28(22)37-16-19(5)32-17-37/h7-8,10-17,33-34H,3-4,6,9H2,1-2,5H3,(H,35,36)/b20-7+,21-10+
• InChIKey: VLHGFOHTRBDBPT-OEPUKHIVSA-N
• XLogP: 6.37
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	6.37
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)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (CID 145246109) is (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-n5cnc(C)c5)cncc4[nH]3)n[nH]c2cn1)NC(=C)CCC.

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

The InChIKey is VLHGFOHTRBDBPT-OEPUKHIVSA-N. The full InChI is InChI=1S/C29H30N8/c1-6-9-18(4)33-21(8-3)10-20(7-2)24-12-23-27(14-31-24)35-36-29(23)25-11-22-26(34-25)13-30-15-28(22)37-16-19(5)32-17-37/h7-8,10-17,33-34H,3-4,6,9H2,1-2,5H3,(H,35,36)/b20-7+,21-10+.

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

(3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 490.62 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145246109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).