(E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide

C29H29N7O — CID 20785790

IUPAC(E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C=C/c1ccc(CNc2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C29H29N7O/c1-19-6-2-5-9-25(19)33-26(37)15-14-20-10-12-21(13-11-20)18-31-28-34-27(30)35-29(36-28)32-24-16-22-7-3-4-8-23(22)17-24/h2-15,24H,16-18H2,1H3,(H,33,37)(H4,30,31,32,34,35,36)/b15-14+
InChIKeyAKOAVGLESNUVLW-CCEZHUSRSA-N
MW491.60 g/mol
LogP4.61
Rot. Bonds8

About (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide

(E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 20785790) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID20785790
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name(E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C=C/c1ccc(CNc2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C29H29N7O/c1-19-6-2-5-9-25(19)33-26(37)15-14-20-10-12-21(13-11-20)18-31-28-34-27(30)35-29(36-28)32-24-16-22-7-3-4-8-23(22)17-24/h2-15,24H,16-18H2,1H3,(H,33,37)(H4,30,31,32,34,35,36)/b15-14+
InChIKeyAKOAVGLESNUVLW-CCEZHUSRSA-N
XLogP4.61
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide (CID 20785790) is (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C=C/c1ccc(CNc2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1.
What is the InChIKey of (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is AKOAVGLESNUVLW-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H29N7O/c1-19-6-2-5-9-25(19)33-26(37)15-14-20-10-12-21(13-11-20)18-31-28-34-27(30)35-29(36-28)32-24-16-22-7-3-4-8-23(22)17-24/h2-15,24H,16-18H2,1H3,(H,33,37)(H4,30,31,32,34,35,36)/b15-14+.
What are the key properties of (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide?
(E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 491.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 20785790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).