[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid

C17H22BrN7O2 — CID 166652887

IUPAC[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)C(C(C)(C)C)C1
InChIInChI=1S/C17H22BrN7O2/c1-16(2,3)10-7-17(4,22-15(26)27)5-6-25(10)14-20-9(8-19)11-12(18)23-24-13(11)21-14/h10,22H,5-7H2,1-4H3,(H,26,27)(H,20,21,23,24)
InChIKeyYQSHVHOLCCFFDR-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.03
Rot. Bonds2

About [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid

[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 166652887) has the molecular formula C17H22BrN7O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid
PubChem CID166652887
Molecular FormulaC17H22BrN7O2
Molecular Weight436.31 g/mol
Exact Mass435.10
IUPAC Name[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)C(C(C)(C)C)C1
InChIInChI=1S/C17H22BrN7O2/c1-16(2,3)10-7-17(4,22-15(26)27)5-6-25(10)14-20-9(8-19)11-12(18)23-24-13(11)21-14/h10,22H,5-7H2,1-4H3,(H,26,27)(H,20,21,23,24)
InChIKeyYQSHVHOLCCFFDR-UHFFFAOYSA-N
XLogP3.03
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-3-[(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 155165989
tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate
CID 156805683
6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805740
tert-butyl N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl]carbamate
CID 156805757
tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 166070607
(R)-N-[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 166070650
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
CID 166652870
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl] N-tert-butylcarbamate
CID 166652873
[1-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-methylpropan-2-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 166652886
tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 166652889
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
CID 166652913
tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 166660925

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid (CID 166652887) is [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid is CC1(NC(=O)O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)C(C(C)(C)C)C1.
What is the InChIKey of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is YQSHVHOLCCFFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O2/c1-16(2,3)10-7-17(4,22-15(26)27)5-6-25(10)14-20-9(8-19)11-12(18)23-24-13(11)21-14/h10,22H,5-7H2,1-4H3,(H,26,27)(H,20,21,23,24).
What are the key properties of [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid?
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 436.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 166652887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).