1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Quinazolines

Organic compounds

Organoheterocyclic compounds

Naphthyridines

Quinazolines

Calculated Property

kind Value Source
logP 2.62 ALOGPS
logS -3.1 ALOGPS
Water Solubility 2.44e-01 g/l ALOGPS
logP 2.85 ChemAxon
IUPAC Name 1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid ChemAxon
Traditional IUPAC Name 1-methyl-8-(phenylamino)-4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid ChemAxon
Molecular Weight 321.3333 ChemAxon
Monoisotopic Weight 321.122574749 ChemAxon
SMILES CN1N=C(C(O)=O)C2=C1C1=NC(NC3=CC=CC=C3)=NC=C1CC2 ChemAxon
Molecular Formula C17H15N5O2 ChemAxon
InChI InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20) ChemAxon
InChIKey InChIKey=ZOBRPBVIEUWYJR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 92.93 ChemAxon
Refractivity 99.86 ChemAxon
Polarizability 33.92 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.19 ChemAxon
pKa (strongest basic) 2.18 ChemAxon
Physiological Charge -1 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

  • Cyclin-A2 : in Human
  • Cyclin-dependent kinase 2 : in Human