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162254322 molecular structure
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1-{4-amino-7-[3-hydroxy(2H6)propyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-chloroethan-1-one

ChemBase ID: 160187
Molecular Formular: C18H19ClN4O2
Molecular Mass: 358.82206
Monoisotopic Mass: 358.11965355
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(c(c2c1ccc(cc1)C)C(=O)CCl)CCCO)N
Canonical SMILES:
OCCCn1c(C(=O)CCl)c(c2c1ncnc2N)c1ccc(cc1)C
InChI:
InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
InChIKey:
PELFTNQHGSITLB-UHFFFAOYSA-N

Cite this record

CBID:160187 http://www.chembase.cn/molecule-160187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-amino-7-[3-hydroxy(2H6)propyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-chloroethan-1-one
IUPAC Traditional name
1-{4-amino-7-[3-hydroxy(2H6)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl}-2-chloroethanone
Synonyms
1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-ethanone-d6
PubChem SID
162254322
PubChem CID
71313269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611617 external link Add to cart
PubChem 71313269 external link
Data Source Data ID Price
TRC
A611617 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.524369  H Acceptors
H Donor LogD (pH = 5.5) 0.6470574 
LogD (pH = 7.4) 1.9015355  Log P 2.0506642 
Molar Refractivity 100.0406 cm3 Polarizability 38.63649 Å3
Polar Surface Area 94.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A611617 external link
Reagent used in the preparation of serine/threonine kinase inhibitors.

REFERENCES

REFERENCES

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  • • Cohen, M., et al.: Sci., 308, 1318 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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