N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine

C29H28N8O2S — CID 71493130

IUPACN-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1cn(-c2ccc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3c2)nn1
InChIInChI=1S/C29H28N8O2S/c1-40(38,39)14-12-30-17-24-19-37(35-34-24)25-8-9-27-26(16-25)29(32-20-31-27)33-23-7-10-28-22(15-23)11-13-36(28)18-21-5-3-2-4-6-21/h2-11,13,15-16,19-20,30H,12,14,17-18H2,1H3,(H,31,32,33)
InChIKeyLCXSNLXNBOLCDF-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.09
Rot. Bonds10

About N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine

N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine (PubChem CID 71493130) has the molecular formula C29H28N8O2S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine
PubChem CID71493130
Molecular FormulaC29H28N8O2S
Molecular Weight552.66 g/mol
Exact Mass552.21
IUPAC NameN-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1cn(-c2ccc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3c2)nn1
InChIInChI=1S/C29H28N8O2S/c1-40(38,39)14-12-30-17-24-19-37(35-34-24)25-8-9-27-26(16-25)29(32-20-31-27)33-23-7-10-28-22(15-23)11-13-36(28)18-21-5-3-2-4-6-21/h2-11,13,15-16,19-20,30H,12,14,17-18H2,1H3,(H,31,32,33)
InChIKeyLCXSNLXNBOLCDF-UHFFFAOYSA-N
XLogP4.09
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine?
The IUPAC name of N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine (CID 71493130) is N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine?
The canonical SMILES for N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1cn(-c2ccc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3c2)nn1.
What is the InChIKey of N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine?
The InChIKey is LCXSNLXNBOLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2S/c1-40(38,39)14-12-30-17-24-19-37(35-34-24)25-8-9-27-26(16-25)29(32-20-31-27)33-23-7-10-28-22(15-23)11-13-36(28)18-21-5-3-2-4-6-21/h2-11,13,15-16,19-20,30H,12,14,17-18H2,1H3,(H,31,32,33).
What are the key properties of N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine?
N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine has a molecular weight of 552.66 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine is sourced from PubChem (CID 71493130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).