1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C16H22N6O — CID 95345257

IUPAC1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ncnc2c1cnn2C
InChIInChI=1S/C16H22N6O/c1-11(23)21-7-3-5-13(21)14-6-4-8-22(14)16-12-9-19-20(2)15(12)17-10-18-16/h9-10,13-14H,3-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyGVXVDESSKWDENK-KGLIPLIRSA-N
MW314.39 g/mol
LogP1.34
Rot. Bonds2

About 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95345257) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95345257
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ncnc2c1cnn2C
InChIInChI=1S/C16H22N6O/c1-11(23)21-7-3-5-13(21)14-6-4-8-22(14)16-12-9-19-20(2)15(12)17-10-18-16/h9-10,13-14H,3-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyGVXVDESSKWDENK-KGLIPLIRSA-N
XLogP1.34
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 71932754
N,N-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 42933881
[(2R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 41112085
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 22590117
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 43088533
N-methyl-1-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanamine
CID 62586356
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892137
4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 33379975
4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 42891735
4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 80671765
N-methyl-1-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]methanamine
CID 55138849
4-[2-(methoxymethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 146092252

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95345257) is 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ncnc2c1cnn2C.
What is the InChIKey of 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GVXVDESSKWDENK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N6O/c1-11(23)21-7-3-5-13(21)14-6-4-8-22(14)16-12-9-19-20(2)15(12)17-10-18-16/h9-10,13-14H,3-8H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95345257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).