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4-(4-chloro-3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

ChemBase ID: 370343
Molecular Formular: C12H7ClFN3
Molecular Mass: 247.6554832
Monoisotopic Mass: 247.03125314
SMILES and InChIs

SMILES:
c12c(c3cc(c(cc3)Cl)F)ncnc1[nH]cc2
Canonical SMILES:
Clc1ccc(cc1F)c1ncnc2c1cc[nH]2
InChI:
InChI=1S/C12H7ClFN3/c13-9-2-1-7(5-10(9)14)11-8-3-4-15-12(8)17-6-16-11/h1-6H,(H,15,16,17)
InChIKey:
PRXZQJAHINOHMU-UHFFFAOYSA-N

Cite this record

CBID:370343 http://www.chembase.cn/molecule-370343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
IUPAC Traditional name
4-(4-chloro-3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
Synonyms
4-(4-chloro-3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.932059  H Acceptors
H Donor LogD (pH = 5.5) 3.1445932 
LogD (pH = 7.4) 3.2935  Log P 3.2957819 
Molar Refractivity 63.5468 cm3 Polarizability 25.576998 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.84  LOG S -3.43 
Polar Surface Area 41.57 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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