N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide

C35H35N11O — CID 171496452

About N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide

N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide (PubChem CID 171496452) has the molecular formula C35H35N11O and a molecular weight of 625.74 g/mol. Its IUPAC name is N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide
• PubChem CID: 171496452
• Molecular Formula: C35H35N11O
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.30
• IUPAC Name: N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCN(/C(N)=C/C(C#N)=C\N)CC5)cc4)c3n2)c1
• InChI: InChI=1S/C35H35N11O/c1-23(47)41-27-5-2-4-26(19-27)30-11-12-31-35(42-30)46(34(43-31)29-6-3-13-40-33(29)39)28-9-7-24(8-10-28)22-44-14-16-45(17-15-44)32(38)18-25(20-36)21-37/h2-13,18-20H,14-17,22,36,38H2,1H3,(H2,39,40)(H,41,47)/b25-20+,32-18+
• InChIKey: BKOOULGLNPISDZ-WNZXZNLXSA-N
• XLogP: 3.97
• TPSA: 181.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide?

The IUPAC name of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide (CID 171496452) is N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCN(/C(N)=C/C(C#N)=C\N)CC5)cc4)c3n2)c1.

What is the InChIKey of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide?

The InChIKey is BKOOULGLNPISDZ-WNZXZNLXSA-N. The full InChI is InChI=1S/C35H35N11O/c1-23(47)41-27-5-2-4-26(19-27)30-11-12-31-35(42-30)46(34(43-31)29-6-3-13-40-33(29)39)28-9-7-24(8-10-28)22-44-14-16-45(17-15-44)32(38)18-25(20-36)21-37/h2-13,18-20H,14-17,22,36,38H2,1H3,(H2,39,40)(H,41,47)/b25-20+,32-18+.

What are the key properties of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide?

N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide has a molecular weight of 625.74 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide is sourced from PubChem (CID 171496452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).