5-chloro-7-[(propan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 5766
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: CC(C)Nc1cc(Cl)nc2c(C#N)cnn12
• Canonical SMILES: N#Cc1cnn2c1nc(Cl)cc2NC(C)C
• InChI: InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
• InChIKey: HFTLYNKTSANXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-[(propan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-7-(isopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• PubChem SID: 160969193; 99444610
• PubChem CID: 24971312

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6687398
• LogD (pH = 7.4): 1.6687428
• Log P: 1.6687428
• Molar Refractivity: 73.9758 cm^3
• Polarizability: 22.88173 Å^3

ALOGPS 2.1

• Solubility (Water): 1.18e-01 g/l
• Log P: 2.04
• LOG S: -3.3

DETAILS

DrugBank - DB08139

Drug information: experimental