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1390637-82-7 molecular structure
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1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine

ChemBase ID: 165312
Molecular Formular: C26H32N8
Molecular Mass: 456.58588
Monoisotopic Mass: 456.27499306
SMILES and InChIs

SMILES:
c1(cnn(c1c1ccc(cc1)C)C)c1nn(c2c1c(ncn2)N1C[C@H](CC1)N1CCCCC1)C
Canonical SMILES:
Cc1ccc(cc1)c1n(C)ncc1c1nn(c2c1c(ncn2)N1CC[C@@H](C1)N1CCCCC1)C
InChI:
InChI=1S/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/m0/s1
InChIKey:
WDWIMDKOXZZYHH-FQEVSTJZSA-N

Cite this record

CBID:165312 http://www.chembase.cn/molecule-165312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine
IUPAC Traditional name
1-[(3S)-1-{1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]piperidine
Synonyms
PF-04981517
CYP3cide
PF-4981517
CAS Number
1390637-82-7
PubChem SID
162259445
PubChem CID
71315139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71315139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.45707047  LogD (pH = 7.4) 2.0950913 
Log P 3.925233  Molar Refractivity 159.0983 cm3
Polarizability 54.030704 Å3 Polar Surface Area 67.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
80-86°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Target
P450 expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C989050 external link
CYP3cide is a potent and selective time dependent inactivator of Cytochrome P450 3A4 (CYP3A4). CYP3A4 is an important enzymes involved in the metabolism of xenobiotics in the human body and constitutes to about a quarter of all CYPs in the human body. CYP

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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