(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

C31H33N7 — CID 145253506

About (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145253506) has the molecular formula C31H33N7 and a molecular weight of 503.65 g/mol. Its IUPAC name is (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145253506
• Molecular Formula: C31H33N7
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.28
• IUPAC Name: (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/c1cccnc1)c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)CCC)=C/C)nc23)[nH]c1C
• InChI: InChI=1S/C31H33N7/c1-7-12-20(5)33-24(10-4)18-22(9-3)26-15-16-27-29(35-26)30(38-37-27)31-34-21(6)28(36-31)25(13-8-2)23-14-11-17-32-19-23/h8-11,13-19,33H,2,4-5,7,12H2,1,3,6H3,(H,34,36)(H,37,38)/b22-9+,24-18+,25-13-
• InChIKey: YYYFELSOZNFJNS-HLHFDDSGSA-N
• XLogP: 7.05
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	7.05
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)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (CID 145253506) is (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]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-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is C=C/C=C(/c1cccnc1)c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)CCC)=C/C)nc23)[nH]c1C.

What is the InChIKey of (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is YYYFELSOZNFJNS-HLHFDDSGSA-N. The full InChI is InChI=1S/C31H33N7/c1-7-12-20(5)33-24(10-4)18-22(9-3)26-15-16-27-29(35-26)30(38-37-27)31-34-21(6)28(36-31)25(13-8-2)23-14-11-17-32-19-23/h8-11,13-19,33H,2,4-5,7,12H2,1,3,6H3,(H,34,36)(H,37,38)/b22-9+,24-18+,25-13-.

What are the key properties of (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 503.65 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145253506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).