3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile

C31H32N8 — CID 171625697

About 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile

3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile (PubChem CID 171625697) has the molecular formula C31H32N8 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile.

Molecular Properties

• Compound Name: 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile
• PubChem CID: 171625697
• Molecular Formula: C31H32N8
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.27
• IUPAC Name: 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile
• SMILES: C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CC5CCC(C4)N5C#N)cc3)c2n1
• InChI: InChI=1S/C31H32N8/c1-3-6-22(4-2)27-14-15-28-31(35-27)39(30(36-28)26-7-5-16-34-29(26)33)23-10-8-21(9-11-23)17-37-18-24-12-13-25(19-37)38(24)20-32/h3-11,14-16,24-25H,12-13,17-19H2,1-2H3,(H2,33,34)/b6-3-,22-4+
• InChIKey: MMRKJUUXTGNNCP-VYAHWHRSSA-N
• XLogP: 5.17
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile?

The IUPAC name of 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile (CID 171625697) is 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile.

What is the SMILES notation for 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile?

The canonical SMILES for 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile is C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CC5CCC(C4)N5C#N)cc3)c2n1.

What is the InChIKey of 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile?

The InChIKey is MMRKJUUXTGNNCP-VYAHWHRSSA-N. The full InChI is InChI=1S/C31H32N8/c1-3-6-22(4-2)27-14-15-28-31(35-27)39(30(36-28)26-7-5-16-34-29(26)33)23-10-8-21(9-11-23)17-37-18-24-12-13-25(19-37)38(24)20-32/h3-11,14-16,24-25H,12-13,17-19H2,1-2H3,(H2,33,34)/b6-3-,22-4+.

What are the key properties of 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile?

3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile has a molecular weight of 516.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile is sourced from PubChem (CID 171625697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).