N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C29H30N8O — CID 20786090

About N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 20786090) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 20786090
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2nc(NC3CC3)nc(NC3Cc4ccccc4C3)n2)cc1
• InChI: InChI=1S/C29H30N8O/c30-24-7-3-4-8-25(24)34-26(38)19-11-9-18(10-12-19)17-31-27-35-28(32-22-13-14-22)37-29(36-27)33-23-15-20-5-1-2-6-21(20)16-23/h1-12,22-23H,13-17,30H2,(H,34,38)(H3,31,32,33,35,36,37)
• InChIKey: PMDOCJVIMYUDCP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 129.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 20786090) is N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc(NC3CC3)nc(NC3Cc4ccccc4C3)n2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The InChIKey is PMDOCJVIMYUDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c30-24-7-3-4-8-25(24)34-26(38)19-11-9-18(10-12-19)17-31-27-35-28(32-22-13-14-22)37-29(36-27)33-23-15-20-5-1-2-6-21(20)16-23/h1-12,22-23H,13-17,30H2,(H,34,38)(H3,31,32,33,35,36,37).

What are the key properties of N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 506.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[4-(cyclopropylamino)-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 20786090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).