2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide

C29H33N9O3 — CID 154942446

About 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide

2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide (PubChem CID 154942446) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide
• PubChem CID: 154942446
• Molecular Formula: C29H33N9O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide
• SMILES: Cc1nc(C)c(Nc2nc3cccc(CN4CCOCC4)c3n2C/C=C/Cn2c(N)nc3cc(C(N)=O)ccc32)o1
• InChI: InChI=1S/C29H33N9O3/c1-18-27(41-19(2)32-18)35-29-34-22-7-5-6-21(17-36-12-14-40-15-13-36)25(22)38(29)11-4-3-10-37-24-9-8-20(26(30)39)16-23(24)33-28(37)31/h3-9,16H,10-15,17H2,1-2H3,(H2,30,39)(H2,31,33)(H,34,35)/b4-3+
• InChIKey: IZZJUWHPTQHITI-ONEGZZNKSA-N
• XLogP: 3.50
• TPSA: 155.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide (CID 154942446) is 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide is Cc1nc(C)c(Nc2nc3cccc(CN4CCOCC4)c3n2C/C=C/Cn2c(N)nc3cc(C(N)=O)ccc32)o1.

What is the InChIKey of 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

The InChIKey is IZZJUWHPTQHITI-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-18-27(41-19(2)32-18)35-29-34-22-7-5-6-21(17-36-12-14-40-15-13-36)25(22)38(29)11-4-3-10-37-24-9-8-20(26(30)39)16-23(24)33-28(37)31/h3-9,16H,10-15,17H2,1-2H3,(H2,30,39)(H2,31,33)(H,34,35)/b4-3+.

What are the key properties of 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(E)-4-[2-[(2,4-dimethyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 154942446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).