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

C13H16ClN5O — CID 165171628

IUPAC1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C13H16ClN5O/c1-9(20)18-5-3-2-4-11(18)8-19-12-10(7-16-19)6-15-13(14)17-12/h6-7,11H,2-5,8H2,1H3/t11-/m0/s1
InChIKeyMCKGFGINQORGMV-NSHDSACASA-N
MW293.76 g/mol
LogP1.88
Rot. Bonds2

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

1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 165171628) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID165171628
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C13H16ClN5O/c1-9(20)18-5-3-2-4-11(18)8-19-12-10(7-16-19)6-15-13(14)17-12/h6-7,11H,2-5,8H2,1H3/t11-/m0/s1
InChIKeyMCKGFGINQORGMV-NSHDSACASA-N
XLogP1.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,5S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methylpyrrolidin-1-yl]ethanone
CID 165171954
6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 174213599
1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213574
1-[2-[[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213637
1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 165172003
1-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 174213558
1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 165171930
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455
1-[2-[2-(6-chloropyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
CID 66509847
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-(cyclohexylmethyl)-6-methylpyrazolo[3,4-d]pyrimidine
CID 172599943

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone (CID 165171628) is 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@H]1Cn1ncc2cnc(Cl)nc21.
What is the InChIKey of 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is MCKGFGINQORGMV-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-9(20)18-5-3-2-4-11(18)8-19-12-10(7-16-19)6-15-13(14)17-12/h6-7,11H,2-5,8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone?
1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 293.76 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 165171628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).