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1380316-03-9 molecular structure
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3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea hydrochloride

ChemBase ID: 313135
Molecular Formular: C28H42ClN7O4
Molecular Mass: 576.13058
Monoisotopic Mass: 575.29868054
SMILES and InChIs

SMILES:
C(CNC(=O)Nc1ccc(cc1)C(C)(C)C)CN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n1c2c(cc1)c(ncn2)N)O)O)C(C)C.Cl
Canonical SMILES:
O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N.Cl
InChI:
InChI=1S/C28H41N7O4.ClH/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35;/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38);1H/t21-,22-,23-,26-;/m1./s1
InChIKey:
NPEPLDAFAVXSBD-XRJUUMFPSA-N

Cite this record

CBID:313135 http://www.chembase.cn/molecule-313135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea hydrochloride
IUPAC Traditional name
3-[3-({[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(isopropyl)amino)propyl]-1-(4-tert-butylphenyl)urea hydrochloride
Synonyms
EPZ004777 HCl
CAS Number
1380316-03-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S7032 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
S7032 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.452648  H Acceptors
H Donor LogD (pH = 5.5) -1.7620218 
LogD (pH = 7.4) 1.2775482  Log P 2.7382472 
Molar Refractivity 152.3225 cm3 Polarizability 58.27138 Å3
Polar Surface Area 150.79 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Histone Methyltransferase expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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