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500735-47-7 molecular structure
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2-[({2-[(1-hydroxybutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol

ChemBase ID: 153191
Molecular Formular: C19H26N6O2
Molecular Mass: 370.44874
Monoisotopic Mass: 370.2117241
SMILES and InChIs

SMILES:
CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc1ccccc1O
Canonical SMILES:
CCC(Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO
InChI:
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKey:
NDUVSANREQEDRE-UHFFFAOYSA-N

Cite this record

CBID:153191 http://www.chembase.cn/molecule-153191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[({2-[(1-hydroxybutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
IUPAC Traditional name
2-[({2-[(1-hydroxybutan-2-yl)amino]-9-isopropylpurin-6-yl}amino)methyl]phenol
Synonyms
2-(1-Ethyl-2-hydroxyethylamino)-6-(2-hydroxybenzyl)amino-9-isopropylpurine
Olomoucine II
CAS Number
500735-47-7
MDL Number
MFCD06411574
PubChem SID
162247330
PubChem CID
10067756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O3264 external link Add to cart Please log in.
Data Source Data ID
PubChem 10067756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.230255  H Acceptors
H Donor LogD (pH = 5.5) 2.563007 
LogD (pH = 7.4) 2.5825446  Log P 2.5892177 
Molar Refractivity 108.1252 cm3 Polarizability 39.94336 Å3
Polar Surface Area 108.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble50 mg/mL expand Show data source
Apperance
powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H26N6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O3264 external link
Biochem/physiol Actions
Cdk1 inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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