chempirical

Ic 87114

C22H19N7OCAS 371242-69-2397.44 g/mol

Open in Covalent MOL file
NNNH2NNNNO
Primary amine

Properties

Molecular formula
C22H19N7O
Molar mass
397.44 g/mol
Exact mass
397.1651 Da
logP
2.77Crippen estimate
Polar surface area
104.5 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
3

Identifiers

CAS number
371242-69-2
SMILES
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey
GNWHRHGTIBRNSM-UHFFFAOYSA-N
InChI
InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)

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Names and synonyms

3 names
  • 4(3H)-Quinazolinone, 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-
  • 2-[(6-Amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone
  • 2-[(6-Aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

Work with Ic 87114

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Arprinocid55779-18-540 % similar Afloqualone56287-74-240 % similar (αS)-6-Amino-α-methyl-9H-purine-9-ethanol14047-27-936 % similar (αR)-6-Amino-α-methyl-9H-purine-9-ethanol14047-28-036 % similar Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate116384-53-336 % similar 9-(2-Hydroxyethyl)adenine707-99-336 % similar Phenyl hydrogen [(R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy]methylphosphonate379270-35-635 % similar Adefovir106941-25-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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