4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide

C25H24N8O — CID 20785861

IUPAC4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCc3ccccc32)n1
InChIInChI=1S/C25H24N8O/c26-19-6-2-3-7-20(19)29-22(34)18-11-9-16(10-12-18)15-28-24-30-23(27)31-25(32-24)33-14-13-17-5-1-4-8-21(17)33/h1-12H,13-15,26H2,(H,29,34)(H3,27,28,30,31,32)
InChIKeyNMNOHYVIIQFMLC-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.59
Rot. Bonds6

About 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide

4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 20785861) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID20785861
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCc3ccccc32)n1
InChIInChI=1S/C25H24N8O/c26-19-6-2-3-7-20(19)29-22(34)18-11-9-16(10-12-18)15-28-24-30-23(27)31-25(32-24)33-14-13-17-5-1-4-8-21(17)33/h1-12H,13-15,26H2,(H,29,34)(H3,27,28,30,31,32)
InChIKeyNMNOHYVIIQFMLC-UHFFFAOYSA-N
XLogP3.59
TPSA135.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (CID 20785861) is 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2CCc3ccccc32)n1.
What is the InChIKey of 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is NMNOHYVIIQFMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c26-19-6-2-3-7-20(19)29-22(34)18-11-9-16(10-12-18)15-28-24-30-23(27)31-25(32-24)33-14-13-17-5-1-4-8-21(17)33/h1-12H,13-15,26H2,(H,29,34)(H3,27,28,30,31,32).
What are the key properties of 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 452.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 20785861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).