3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane

C34H44N6 — CID 171103197

About 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane

3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane (PubChem CID 171103197) has the molecular formula C34H44N6 and a molecular weight of 536.77 g/mol. Its IUPAC name is 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane.

Molecular Properties

• Compound Name: 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane
• PubChem CID: 171103197
• Molecular Formula: C34H44N6
• Molecular Weight: 536.77 g/mol
• Exact Mass: 536.36
• IUPAC Name: 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane
• SMILES: C/C=C\C(=C/CC)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(CC)C4)cc3)c2n1.CCC
• InChI: InChI=1S/C31H36N6.C3H8/c1-4-8-24(9-5-2)27-15-16-28-31(34-27)37(30(35-28)26-10-7-18-33-29(26)32)25-13-11-23(12-14-25)21-36-19-17-22(6-3)20-36;1-3-2/h4,7-16,18,22H,5-6,17,19-21H2,1-3H3,(H2,32,33);3H2,1-2H3/b8-4-,24-9+
• InChIKey: ZCJUZFIYKWHHQJ-MXLUYNRGSA-N
• XLogP: 8.08
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.77
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
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 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

The IUPAC name of 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane (CID 171103197) is 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane.

What is the SMILES notation for 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

The canonical SMILES for 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane is C/C=C\C(=C/CC)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(CC)C4)cc3)c2n1.CCC.

What is the InChIKey of 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

The InChIKey is ZCJUZFIYKWHHQJ-MXLUYNRGSA-N. The full InChI is InChI=1S/C31H36N6.C3H8/c1-4-8-24(9-5-2)27-15-16-28-31(34-27)37(30(35-28)26-10-7-18-33-29(26)32)25-13-11-23(12-14-25)21-36-19-17-22(6-3)20-36;1-3-2/h4,7-16,18,22H,5-6,17,19-21H2,1-3H3,(H2,32,33);3H2,1-2H3/b8-4-,24-9+;.

What are the key properties of 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane has a molecular weight of 536.77 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane is sourced from PubChem (CID 171103197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).