4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Indoles

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indoles

Calculated Property

kind Value Source
logP 4.13 ALOGPS
logS -4.4 ALOGPS
Water Solubility 1.37e-02 g/l ALOGPS
logP 4.42 ChemAxon
IUPAC Name 4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile ChemAxon
Traditional IUPAC Name 4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile ChemAxon
Molecular Weight 375.814 ChemAxon
Monoisotopic Weight 375.09992119 ChemAxon
SMILES NC1=NC(CC2=C3C=CNC3=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1 ChemAxon
Molecular Formula C19H14ClN7 ChemAxon
InChI InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27) ChemAxon
InChIKey InChIKey=SOKOHDQTKSROQZ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 116.3 ChemAxon
Refractivity 106.56 ChemAxon
Polarizability 37.74 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 12.39 ChemAxon
pKa (strongest basic) 5.08 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1