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

C13H15ClFN5O — CID 165171984

IUPAC1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](F)[C@H](C)[C@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C13H15ClFN5O/c1-7-10(15)5-19(8(2)21)11(7)6-20-12-9(4-17-20)3-16-13(14)18-12/h3-4,7,10-11H,5-6H2,1-2H3/t7-,10+,11+/m0/s1
InChIKeyWKOOBECEFJTVIJ-WHGOUJPWSA-N
MW311.75 g/mol
LogP1.68
Rot. Bonds2

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

1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 165171984) has the molecular formula C13H15ClFN5O and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone
PubChem CID165171984
Molecular FormulaC13H15ClFN5O
Molecular Weight311.75 g/mol
Exact Mass311.09
IUPAC Name1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](F)[C@H](C)[C@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C13H15ClFN5O/c1-7-10(15)5-19(8(2)21)11(7)6-20-12-9(4-17-20)3-16-13(14)18-12/h3-4,7,10-11H,5-6H2,1-2H3/t7-,10+,11+/m0/s1
InChIKeyWKOOBECEFJTVIJ-WHGOUJPWSA-N
XLogP1.68
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 165171628
1-[(2S,5S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methylpyrrolidin-1-yl]ethanone
CID 165171954
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
6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
6-chloro-1-ethylpyrazolo[3,4-d]pyrimidine
CID 58056412
[(1R,2R)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]methanol
CID 165171963
tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid
CID 87094208
3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one
CID 165171617
6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine
CID 165171856
2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane
CID 140879638
6-chloro-1-cyclopropylpyrazolo[3,4-d]pyrimidine
CID 134607575

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone (CID 165171984) is 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](F)[C@H](C)[C@H]1Cn1ncc2cnc(Cl)nc21.
What is the InChIKey of 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is WKOOBECEFJTVIJ-WHGOUJPWSA-N. The full InChI is InChI=1S/C13H15ClFN5O/c1-7-10(15)5-19(8(2)21)11(7)6-20-12-9(4-17-20)3-16-13(14)18-12/h3-4,7,10-11H,5-6H2,1-2H3/t7-,10+,11+/m0/s1.
What are the key properties of 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone?
1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 311.75 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 165171984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).