N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide

C31H28N8O3 — CID 169175446

About N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide

N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide (PubChem CID 169175446) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide
• PubChem CID: 169175446
• Molecular Formula: C31H28N8O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide
• SMILES: C/N=C/C(=C\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)Cc4ccc(C=O)c(O)c4)cc3)c2n1
• InChI: InChI=1S/C31H28N8O3/c1-34-17-22(15-32)25-10-11-26-31(37-25)39(30(38-26)24-3-2-12-35-29(24)33)23-8-5-19(6-9-23)16-36-28(42)14-20-4-7-21(18-40)27(41)13-20/h2-13,15,17-18,41H,14,16,32H2,1H3,(H2,33,35)(H,36,42)/b22-15+,34-17+
• InChIKey: AREMWMMLRSYNQY-QAZWFQSBSA-N
• XLogP: 3.44
• TPSA: 174.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?

The IUPAC name of N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide (CID 169175446) is N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide.

What is the SMILES notation for N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?

The canonical SMILES for N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide is C/N=C/C(=C\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)Cc4ccc(C=O)c(O)c4)cc3)c2n1.

What is the InChIKey of N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?

The InChIKey is AREMWMMLRSYNQY-QAZWFQSBSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-34-17-22(15-32)25-10-11-26-31(37-25)39(30(38-26)24-3-2-12-35-29(24)33)23-8-5-19(6-9-23)16-36-28(42)14-20-4-7-21(18-40)27(41)13-20/h2-13,15,17-18,41H,14,16,32H2,1H3,(H2,33,35)(H,36,42)/b22-15+,34-17+.

What are the key properties of N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?

N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide has a molecular weight of 560.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide is sourced from PubChem (CID 169175446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).