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6-(3-chloro-4-fluorobenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

ChemBase ID: 320178
Molecular Formular: C17H17ClFN3O
Molecular Mass: 333.7877832
Monoisotopic Mass: 333.10441808
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)F)Cl)Cc2c(nc(nc2)CC(C)C)C1
Canonical SMILES:
CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)Cl)F)C
InChI:
InChI=1S/C17H17ClFN3O/c1-10(2)5-16-20-7-12-8-22(9-15(12)21-16)17(23)11-3-4-14(19)13(18)6-11/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKey:
HZRNQMNSCZQRKS-UHFFFAOYSA-N

Cite this record

CBID:320178 http://www.chembase.cn/molecule-320178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(3-chloro-4-fluorobenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
IUPAC Traditional name
6-(3-chloro-4-fluorobenzoyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
Synonyms
6-(3-chloro-4-fluorobenzoyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.5343397  LogD (pH = 7.4) 3.5344062 
Log P 3.534407  Molar Refractivity 87.6612 cm3
Polarizability 32.812454 Å3 Polar Surface Area 46.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.09  LOG S -3.42 
Polar Surface Area 46.09 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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