2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide

C27H37N9O3 — CID 123261029

About 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide

2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide (PubChem CID 123261029) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide
• PubChem CID: 123261029
• Molecular Formula: C27H37N9O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.30
• IUPAC Name: 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide
• SMILES: C=C(C=CC(CC)C(O)Cn1c(-c2nonc2NCCC#N)nc2ccccc21)NC(=O)C(N)CCCCN
• InChI: InChI=1S/C27H37N9O3/c1-3-19(13-12-18(2)32-27(38)20(30)9-6-7-14-28)23(37)17-36-22-11-5-4-10-21(22)33-26(36)24-25(35-39-34-24)31-16-8-15-29/h4-5,10-13,19-20,23,37H,2-3,6-9,14,16-17,28,30H2,1H3,(H,31,35)(H,32,38)
• InChIKey: UMAQUNGRXMSZSP-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 193.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide?

The IUPAC name of 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide (CID 123261029) is 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide.

What is the SMILES notation for 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide?

The canonical SMILES for 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide is C=C(C=CC(CC)C(O)Cn1c(-c2nonc2NCCC#N)nc2ccccc21)NC(=O)C(N)CCCCN.

What is the InChIKey of 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide?

The InChIKey is UMAQUNGRXMSZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3/c1-3-19(13-12-18(2)32-27(38)20(30)9-6-7-14-28)23(37)17-36-22-11-5-4-10-21(22)33-26(36)24-25(35-39-34-24)31-16-8-15-29/h4-5,10-13,19-20,23,37H,2-3,6-9,14,16-17,28,30H2,1H3,(H,31,35)(H,32,38).

What are the key properties of 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide?

2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide has a molecular weight of 535.65 g/mol, XLogP of 2.44, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-[7-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]-5-ethyl-6-hydroxyhepta-1,3-dien-2-yl]hexanamide is sourced from PubChem (CID 123261029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).