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1227633-49-9 molecular structure
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4-(2-{[2-(1-benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol

ChemBase ID: 312781
Molecular Formular: C24H23N5OS
Molecular Mass: 429.53732
Monoisotopic Mass: 429.16233138
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCNc1nc(nc2n(cnc12)C(C)C)c1c2c(sc1)cccc2)O
Canonical SMILES:
Oc1ccc(cc1)CCNc1nc(nc2c1ncn2C(C)C)c1csc2c1cccc2
InChI:
InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)
InChIKey:
BGFHMYJZJZLMHW-UHFFFAOYSA-N

Cite this record

CBID:312781 http://www.chembase.cn/molecule-312781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{[2-(1-benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol
IUPAC Traditional name
4-(2-{[2-(1-benzothiophen-3-yl)-9-isopropylpurin-6-yl]amino}ethyl)phenol
Synonyms
StemRegenin 1
CAS Number
1227633-49-9

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2858 external link Add to cart
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Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.249707  H Acceptors
H Donor LogD (pH = 5.5) 5.8070507 
LogD (pH = 7.4) 5.806812  Log P 5.807428 
Molar Refractivity 136.2565 cm3 Polarizability 49.06933 Å3
Polar Surface Area 75.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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