4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile

C34H32N10 — CID 171495954

About 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile

4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile (PubChem CID 171495954) has the molecular formula C34H32N10 and a molecular weight of 580.70 g/mol. Its IUPAC name is 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile
• PubChem CID: 171495954
• Molecular Formula: C34H32N10
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.28
• IUPAC Name: 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile
• SMILES: C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CC5(C4)CN(c4ccnc(C#N)n4)C5)cc3)c2n1
• InChI: InChI=1S/C34H32N10/c1-3-6-24(4-2)27-12-13-28-33(39-27)44(32(40-28)26-7-5-15-38-31(26)36)25-10-8-23(9-11-25)18-42-19-34(20-42)21-43(22-34)30-14-16-37-29(17-35)41-30/h3-16H,18-22H2,1-2H3,(H2,36,38)/b6-3-,24-4+
• InChIKey: ATBOUIOXJHPSGS-OBRCESSUSA-N
• XLogP: 5.03
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile (CID 171495954) is 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile is C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CC5(C4)CN(c4ccnc(C#N)n4)C5)cc3)c2n1.

What is the InChIKey of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile?

The InChIKey is ATBOUIOXJHPSGS-OBRCESSUSA-N. The full InChI is InChI=1S/C34H32N10/c1-3-6-24(4-2)27-12-13-28-33(39-27)44(32(40-28)26-7-5-15-38-31(26)36)25-10-8-23(9-11-25)18-42-19-34(20-42)21-43(22-34)30-14-16-37-29(17-35)41-30/h3-16H,18-22H2,1-2H3,(H2,36,38)/b6-3-,24-4+.

What are the key properties of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile?

4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile has a molecular weight of 580.70 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).