N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C37H43N9O6 — CID 177372606

About N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 177372606) has the molecular formula C37H43N9O6 and a molecular weight of 709.81 g/mol. Its IUPAC name is N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 177372606
• Molecular Formula: C37H43N9O6
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.33
• IUPAC Name: N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
• InChI: InChI=1S/C37H43N9O6/c38-30-7-4-5-8-31(30)42-32(47)9-3-1-2-6-18-39-34(48)26-12-16-28(17-13-26)41-36(49)40-27-14-10-25(11-15-27)33-43-35(46-19-21-50-22-20-46)45-37(44-33)52-29-23-51-24-29/h4-5,7-8,10-17,29H,1-3,6,9,18-24,38H2,(H,39,48)(H,42,47)(H2,40,41,49)
• InChIKey: IOGULZVZXCDUKD-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 194.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	4.70
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 177372606) is N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

What is the SMILES notation for N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The canonical SMILES for N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1.

What is the InChIKey of N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is IOGULZVZXCDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O6/c38-30-7-4-5-8-31(30)42-32(47)9-3-1-2-6-18-39-34(48)26-12-16-28(17-13-26)41-36(49)40-27-14-10-25(11-15-27)33-43-35(46-19-21-50-22-20-46)45-37(44-33)52-29-23-51-24-29/h4-5,7-8,10-17,29H,1-3,6,9,18-24,38H2,(H,39,48)(H,42,47)(H2,40,41,49).

What are the key properties of N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 709.81 g/mol, XLogP of 4.70, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 177372606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).