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1027572-46-8 molecular structure
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2-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol

ChemBase ID: 159886
Molecular Formular: C15H17N5O
Molecular Mass: 283.32838
Monoisotopic Mass: 283.14331019
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(nc2c1ccccc1O)C(C)(C)C)N
Canonical SMILES:
Oc1ccccc1c1nn(c2c1c(N)ncn2)C(C)(C)C
InChI:
InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-6-4-5-7-10(9)21/h4-8,21H,1-3H3,(H2,16,17,18)
InChIKey:
CPZBAYHPGAUAKO-UHFFFAOYSA-N

Cite this record

CBID:159886 http://www.chembase.cn/molecule-159886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
IUPAC Traditional name
2-{4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}phenol
Synonyms
Hydroxy-PP
4-Amino-1-tert-butyl-3-(2-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine
CAS Number
1027572-46-8
PubChem SID
162254021
PubChem CID
11254590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A602955 external link Add to cart
PubChem 11254590 external link
Data Source Data ID Price
TRC
A602955 external link Add to cart Please log in.
Data Source Data ID
PubChem 11254590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.962276  H Acceptors
H Donor LogD (pH = 5.5) 1.3739861 
LogD (pH = 7.4) 2.3443449  Log P 2.412937 
Molar Refractivity 93.4706 cm3 Polarizability 32.18175 Å3
Polar Surface Area 89.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A602955 external link
An inhibitor of enzymes.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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