(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C30H33N9 — CID 145248679

About (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145248679) has the molecular formula C30H33N9 and a molecular weight of 519.66 g/mol. Its IUPAC name is (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145248679
• Molecular Formula: C30H33N9
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-n5cnc(C)c5)cncc4[nH]3)c2n1)NC(=C)CC(C)(C)C
• InChI: InChI=1S/C30H33N9/c1-8-20(12-21(9-2)33-18(3)13-30(5,6)7)22-10-11-23-27(34-22)28(38-37-23)29-35-24-14-31-15-25(26(24)36-29)39-16-19(4)32-17-39/h8-12,14-17,33H,2-3,13H2,1,4-7H3,(H,35,36)(H,37,38)/b20-8+,21-12+
• InChIKey: WYROWJRANCTCJK-NYXGOGNGSA-N
• XLogP: 6.40
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145248679) is (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-n5cnc(C)c5)cncc4[nH]3)c2n1)NC(=C)CC(C)(C)C.

What is the InChIKey of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is WYROWJRANCTCJK-NYXGOGNGSA-N. The full InChI is InChI=1S/C30H33N9/c1-8-20(12-21(9-2)33-18(3)13-30(5,6)7)22-10-11-23-27(34-22)28(38-37-23)29-35-24-14-31-15-25(26(24)36-29)39-16-19(4)32-17-39/h8-12,14-17,33H,2-3,13H2,1,4-7H3,(H,35,36)(H,37,38)/b20-8+,21-12+.

What are the key properties of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 519.66 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145248679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).