N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Indazoles

Organic compounds

Organoheterocyclic compounds

Benzopyrazoles

Indazoles

Calculated Property

kind Value Source
logP 4.12 ALOGPS
logS -4.3 ALOGPS
Water Solubility 1.84e-02 g/l ALOGPS
logP 3.18 ChemAxon
IUPAC Name N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine ChemAxon
Traditional IUPAC Name N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine ChemAxon
Molecular Weight 406.4378 ChemAxon
Monoisotopic Weight 406.1753386 ChemAxon
SMILES COC1=CC(NC2=NC=CC(NC3=CC=C4C(C)=NNC4=C3)=N2)=CC(OC)=C1OC ChemAxon
Molecular Formula C21H22N6O3 ChemAxon
InChI InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25) ChemAxon
InChIKey InChIKey=SQQAPOSROFWHIB-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 106.21 ChemAxon
Refractivity 113.95 ChemAxon
Polarizability 42.22 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 13.16 ChemAxon
pKa (strongest basic) 5.15 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 1 ChemAxon

Target within organism

  • Vascular endothelial growth factor receptor 2 : in Human