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MFCD09040757 molecular structure
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propan-2-yl 2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ChemBase ID: 280144
Molecular Formular: C10H11ClN4O2
Molecular Mass: 254.67294
Monoisotopic Mass: 254.05705329
SMILES and InChIs

SMILES:
c12c(cc([nH]2)C(=O)OC(C)C)c(nc(n1)N)Cl
Canonical SMILES:
CC(OC(=O)c1cc2c([nH]1)nc(nc2Cl)N)C
InChI:
InChI=1S/C10H11ClN4O2/c1-4(2)17-9(16)6-3-5-7(11)14-10(12)15-8(5)13-6/h3-4H,1-2H3,(H3,12,13,14,15)
InChIKey:
RIUOWJUIRJUXNR-UHFFFAOYSA-N

Cite this record

CBID:280144 http://www.chembase.cn/molecule-280144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
IUPAC Traditional name
isopropyl 2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Synonyms
isopropyl 2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
MDL Number
MFCD09040757
PubChem SID
180665675
PubChem CID
16228796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87217 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.318919  H Acceptors
H Donor LogD (pH = 5.5) 1.8858436 
LogD (pH = 7.4) 1.8436888  Log P 1.8869025 
Molar Refractivity 65.3441 cm3 Polarizability 24.359093 Å3
Polar Surface Area 93.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.661 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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