9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile

C34H34N8 — CID 171625765

About 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile

9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile (PubChem CID 171625765) has the molecular formula C34H34N8 and a molecular weight of 554.70 g/mol. Its IUPAC name is 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile.

Molecular Properties

• Compound Name: 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile
• PubChem CID: 171625765
• Molecular Formula: C34H34N8
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.29
• IUPAC Name: 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile
• SMILES: N#CN1CCCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)C1
• InChI: InChI=1S/C34H34N8/c35-24-41-19-5-15-34(23-41)16-20-40(21-17-34)22-25-9-11-27(12-10-25)42-32(28-8-4-18-37-31(28)36)39-30-14-13-29(38-33(30)42)26-6-2-1-3-7-26/h1-4,6-14,18H,5,15-17,19-23H2,(H2,36,37)
• InChIKey: GYIHNOFLRJATME-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile?

The IUPAC name of 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile (CID 171625765) is 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile.

What is the SMILES notation for 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile?

The canonical SMILES for 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile is N#CN1CCCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)C1.

What is the InChIKey of 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile?

The InChIKey is GYIHNOFLRJATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8/c35-24-41-19-5-15-34(23-41)16-20-40(21-17-34)22-25-9-11-27(12-10-25)42-32(28-8-4-18-37-31(28)36)39-30-14-13-29(38-33(30)42)26-6-2-1-3-7-26/h1-4,6-14,18H,5,15-17,19-23H2,(H2,36,37).

What are the key properties of 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile?

9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile has a molecular weight of 554.70 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecane-2-carbonitrile is sourced from PubChem (CID 171625765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).