General Information of the Compound
Compound ID
CP0230696
Compound Name
9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
    Show/Hide
Synonyms
1uy6
1uym
352519-21-2
9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
9H-Purin-6-amine, 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-
AC1L9MK5
AKOS030562182
BDBM15374
CHEMBL113690
CTK1B7081
DB02754
DTXSID40332291
KB-275186
PU-3
PU3
Purine-Based Inhibitor 1
SCHEMBL2604975
ZINC3832013
    Show/Hide
Structure
Formula
C19H25N5O3
Molecular Weight
371.441
Canonical SMILES
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
    Show/Hide
InChI
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
    Show/Hide
InChIKey
TUOSCZDRWRYPRS-UHFFFAOYSA-N
Physicochemical Property
logP
2.8252
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
97.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 448965
SID: 14926545
ChEMBL ID
CHEMBL113690
DrugBank ID
DB02754
Clinical Information about the Compound
Drug 1 ( PU3 )
Drug Name PU3
Indication
Solid tumour/cancer
Phase 1
Target(s)
Heat shock protein 90 alpha (HSP90A)
 Target Info 
Inhibitor