3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde

C25H26N6O2 — CID 178147898

About 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde

3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 178147898) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde
• PubChem CID: 178147898
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde
• SMILES: CC(C)(O)c1ccc2nc(-c3cccnc3N)n(-c3ccc(C4CCN(C=O)C4)cc3)c2n1
• InChI: InChI=1S/C25H26N6O2/c1-25(2,33)21-10-9-20-24(29-21)31(23(28-20)19-4-3-12-27-22(19)26)18-7-5-16(6-8-18)17-11-13-30(14-17)15-32/h3-10,12,15,17,33H,11,13-14H2,1-2H3,(H2,26,27)
• InChIKey: SBEYWYHFKYMEAS-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde (CID 178147898) is 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde is CC(C)(O)c1ccc2nc(-c3cccnc3N)n(-c3ccc(C4CCN(C=O)C4)cc3)c2n1.

What is the InChIKey of 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde?

The InChIKey is SBEYWYHFKYMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-25(2,33)21-10-9-20-24(29-21)31(23(28-20)19-4-3-12-27-22(19)26)18-7-5-16(6-8-18)17-11-13-30(14-17)15-32/h3-10,12,15,17,33H,11,13-14H2,1-2H3,(H2,26,27).

What are the key properties of 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde?

3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 442.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 178147898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).