N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine

C27H28N6O3S — CID 67564900

IUPACN-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1
InChIInChI=1S/C27H28N6O3S/c1-37(34,35)14-12-28-11-13-36-23-8-9-25-24(16-23)27(30-19-29-25)32-22-7-10-26-21(15-22)17-31-33(26)18-20-5-3-2-4-6-20/h2-10,15-17,19,28H,11-14,18H2,1H3,(H,29,30,32)
InChIKeyQYSRLBFRZMSXFH-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.78
Rot. Bonds11

About N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine

N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine (PubChem CID 67564900) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
PubChem CID67564900
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1
InChIInChI=1S/C27H28N6O3S/c1-37(34,35)14-12-28-11-13-36-23-8-9-25-24(16-23)27(30-19-29-25)32-22-7-10-26-21(15-22)17-31-33(26)18-20-5-3-2-4-6-20/h2-10,15-17,19,28H,11-14,18H2,1H3,(H,29,30,32)
InChIKeyQYSRLBFRZMSXFH-UHFFFAOYSA-N
XLogP3.78
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329486
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
CID 67565553
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-(1-benzylindazol-5-yl)-6-(1-methylimidazol-2-yl)quinazolin-4-amine
CID 22609765
4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
CID 67609255
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 86758083
2-(1-benzylindazol-5-yl)-6-N-[4-(2-methylsulfonylethylamino)butyl]quinazoline-4,6-diamine
CID 54294222
N-(1-benzylindazol-5-yl)-6-piperidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 22727449
N-(1-benzylindol-5-yl)-6-[4-[(2-methylsulfonylethylamino)methyl]triazol-1-yl]quinazolin-4-amine
CID 71493130
6-[5-(1-amino-2-methylsulfonylethyl)-1H-pyrrol-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 141226715
2-(1-benzylindazol-5-yl)-6-methoxy-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 56976292

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine (CID 67564900) is N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine is CS(=O)(=O)CCNCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1.
What is the InChIKey of N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine?
The InChIKey is QYSRLBFRZMSXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-37(34,35)14-12-28-11-13-36-23-8-9-25-24(16-23)27(30-19-29-25)32-22-7-10-26-21(15-22)17-31-33(26)18-20-5-3-2-4-6-20/h2-10,15-17,19,28H,11-14,18H2,1H3,(H,29,30,32).
What are the key properties of N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine?
N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine has a molecular weight of 516.63 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 67564900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).