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60972-04-5 molecular structure
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N-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ChemBase ID: 161389
Molecular Formular: C13H12N4
Molecular Mass: 224.26118
Monoisotopic Mass: 224.1061964
SMILES and InChIs

SMILES:
n1cnc2c(c1NCc1ccccc1)cc[nH]2
Canonical SMILES:
c1ccc(cc1)CNc1ncnc2c1cc[nH]2
InChI:
InChI=1S/C13H12N4/c1-2-4-10(5-3-1)8-15-13-11-6-7-14-12(11)16-9-17-13/h1-7,9H,8H2,(H2,14,15,16,17)
InChIKey:
XQTDTJWTCBSTMC-UHFFFAOYSA-N

Cite this record

CBID:161389 http://www.chembase.cn/molecule-161389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
IUPAC Traditional name
N-benzyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Synonyms
4-Benzylamino-1H-pyrrolo[2,3-d]pyrimidine, 4-Benzylaminopyrrolo[2,3-d]pyrimidine
N-(Phenylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
6-Benzylamino-7-deazapurine
CAS Number
60972-04-5
PubChem SID
162255524
PubChem CID
4572325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B224920 external link Add to cart
PubChem 4572325 external link
Data Source Data ID Price
TRC
B224920 external link Add to cart Please log in.
Data Source Data ID
PubChem 4572325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.589458  H Acceptors
H Donor LogD (pH = 5.5) 0.7477498 
LogD (pH = 7.4) 2.0768325  Log P 2.3076682 
Molar Refractivity 68.8813 cm3 Polarizability 25.667385 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
202-206°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Tedder, M., et al.: Bioorg. Med. Chem. Lett., 14, 3165 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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