3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one

C11H12ClN5O — CID 165171617

IUPAC3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one
SMILESO=C1NCCCC1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C11H12ClN5O/c12-11-14-4-8-5-15-17(9(8)16-11)6-7-2-1-3-13-10(7)18/h4-5,7H,1-3,6H2,(H,13,18)
InChIKeyIYBCRXITMICTMI-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.01
Rot. Bonds2

About 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one

3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one (PubChem CID 165171617) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one
PubChem CID165171617
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one
SMILESO=C1NCCCC1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C11H12ClN5O/c12-11-14-4-8-5-15-17(9(8)16-11)6-7-2-1-3-13-10(7)18/h4-5,7H,1-3,6H2,(H,13,18)
InChIKeyIYBCRXITMICTMI-UHFFFAOYSA-N
XLogP1.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
[(1R,2R)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]methanol
CID 165171963
6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
CID 58056409
6-chloro-1-[[(2S,5S)-5-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 165171615
1-[(2S,5S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methylpyrrolidin-1-yl]ethanone
CID 165171954
1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 165171628
6-chloro-1-ethylpyrazolo[3,4-d]pyrimidine
CID 58056412
6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine
CID 165171856
3-[(5-chloropyrazin-2-yl)methyl]piperidin-2-one
CID 103062148
tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid
CID 87094208
6-chloro-1-cyclopropylpyrazolo[3,4-d]pyrimidine
CID 134607575
1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone
CID 165171984

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one?
The IUPAC name of 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one (CID 165171617) is 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one.
What is the SMILES notation for 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one?
The canonical SMILES for 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one is O=C1NCCCC1Cn1ncc2cnc(Cl)nc21.
What is the InChIKey of 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one?
The InChIKey is IYBCRXITMICTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-11-14-4-8-5-15-17(9(8)16-11)6-7-2-1-3-13-10(7)18/h4-5,7H,1-3,6H2,(H,13,18).
What are the key properties of 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one?
3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one has a molecular weight of 265.70 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one is sourced from PubChem (CID 165171617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).