7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile

C31H28N8 — CID 171625686

About 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile

7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile (PubChem CID 171625686) has the molecular formula C31H28N8 and a molecular weight of 512.62 g/mol. Its IUPAC name is 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile.

Molecular Properties

• Compound Name: 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile
• PubChem CID: 171625686
• Molecular Formula: C31H28N8
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.24
• IUPAC Name: 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile
• SMILES: N#CN1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC12CC2
• InChI: InChI=1S/C31H28N8/c32-21-38-18-17-37(20-31(38)14-15-31)19-22-8-10-24(11-9-22)39-29(25-7-4-16-34-28(25)33)36-27-13-12-26(35-30(27)39)23-5-2-1-3-6-23/h1-13,16H,14-15,17-20H2,(H2,33,34)
• InChIKey: FEJSNGDWLMTIIF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.86
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 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile?

The IUPAC name of 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile (CID 171625686) is 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile.

What is the SMILES notation for 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile?

The canonical SMILES for 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile is N#CN1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC12CC2.

What is the InChIKey of 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile?

The InChIKey is FEJSNGDWLMTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8/c32-21-38-18-17-37(20-31(38)14-15-31)19-22-8-10-24(11-9-22)39-29(25-7-4-16-34-28(25)33)36-27-13-12-26(35-30(27)39)23-5-2-1-3-6-23/h1-13,16H,14-15,17-20H2,(H2,33,34).

What are the key properties of 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile?

7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile has a molecular weight of 512.62 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carbonitrile is sourced from PubChem (CID 171625686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).