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

C34H31N11 — CID 171495389

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

4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495389) has the molecular formula C34H31N11 and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171495389
• Molecular Formula: C34H31N11
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.28
• IUPAC Name: 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6cccc(N)c6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C34H31N11/c35-20-31-38-16-12-30(43-31)40-25-13-17-44(18-14-25)21-22-6-8-26(9-7-22)45-33(27-5-2-15-39-32(27)37)42-29-11-10-28(41-34(29)45)23-3-1-4-24(36)19-23/h1-12,15-16,19,25H,13-14,17-18,21,36H2,(H2,37,39)(H,38,40,43)
• InChIKey: WSPKEUFJRMBMIN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 160.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495389) is 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6cccc(N)c6)nc54)cc3)CC2)n1.

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

The InChIKey is WSPKEUFJRMBMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N11/c35-20-31-38-16-12-30(43-31)40-25-13-17-44(18-14-25)21-22-6-8-26(9-7-22)45-33(27-5-2-15-39-32(27)37)42-29-11-10-28(41-34(29)45)23-3-1-4-24(36)19-23/h1-12,15-16,19,25H,13-14,17-18,21,36H2,(H2,37,39)(H,38,40,43).

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

4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 593.70 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[5-(3-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).