2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile

C32H30N8 — CID 171625617

About 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile

2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile (PubChem CID 171625617) has the molecular formula C32H30N8 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile
• PubChem CID: 171625617
• Molecular Formula: C32H30N8
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile
• SMILES: N#CN1CCC2(CC1)CN(Cc1ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc1)C2
• InChI: InChI=1S/C32H30N8/c33-22-38-17-14-32(15-18-38)20-39(21-32)19-23-8-10-25(11-9-23)40-30(26-7-4-16-35-29(26)34)37-28-13-12-27(36-31(28)40)24-5-2-1-3-6-24/h1-13,16H,14-15,17-21H2,(H2,34,35)
• InChIKey: DNMSSQAXZKMVQN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.11
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 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile?

The IUPAC name of 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile (CID 171625617) is 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile.

What is the SMILES notation for 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile?

The canonical SMILES for 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile is N#CN1CCC2(CC1)CN(Cc1ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc1)C2.

What is the InChIKey of 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile?

The InChIKey is DNMSSQAXZKMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8/c33-22-38-17-14-32(15-18-38)20-39(21-32)19-23-8-10-25(11-9-23)40-30(26-7-4-16-35-29(26)34)37-28-13-12-27(36-31(28)40)24-5-2-1-3-6-24/h1-13,16H,14-15,17-21H2,(H2,34,35).

What are the key properties of 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile?

2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile has a molecular weight of 526.65 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonitrile is sourced from PubChem (CID 171625617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).