4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

C33H26N12 — CID 171599509

About 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 171599509) has the molecular formula C33H26N12 and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 171599509
• Molecular Formula: C33H26N12
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.24
• IUPAC Name: 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: [C-]#[N+]c1ccncc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCN(c5ccnc(C#N)n5)CC4)cc3)c2n1
• InChI: InChI=1S/C33H26N12/c1-36-26-10-13-37-20-25(26)27-8-9-28-33(40-27)45(32(41-28)24-3-2-12-39-31(24)35)23-6-4-22(5-7-23)21-43-15-17-44(18-16-43)30-11-14-38-29(19-34)42-30/h2-14,20H,15-18,21H2,(H2,35,39)
• InChIKey: YIKCLYBQQVPGAZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 142.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 171599509) is 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is [C-]#[N+]c1ccncc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCN(c5ccnc(C#N)n5)CC4)cc3)c2n1.

What is the InChIKey of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The InChIKey is YIKCLYBQQVPGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N12/c1-36-26-10-13-37-20-25(26)27-8-9-28-33(40-27)45(32(41-28)24-3-2-12-39-31(24)35)23-6-4-22(5-7-23)21-43-15-17-44(18-16-43)30-11-14-38-29(19-34)42-30/h2-14,20H,15-18,21H2,(H2,35,39).

What are the key properties of 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 590.66 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171599509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).