1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone

C17H23N5O — CID 94620506

IUPAC1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
SMILESO=C(Cc1nc2ncccn2n1)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C17H23N5O/c23-16(12-15-19-17-18-9-5-11-22(17)20-15)21-10-4-8-14(21)13-6-2-1-3-7-13/h5,9,11,13-14H,1-4,6-8,10,12H2/t14-/m0/s1
InChIKeyKPGICXPPZVDLHE-AWEZNQCLSA-N
MW313.40 g/mol
LogP2.24
Rot. Bonds3

About 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone

1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone (PubChem CID 94620506) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
PubChem CID94620506
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
SMILESO=C(Cc1nc2ncccn2n1)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C17H23N5O/c23-16(12-15-19-17-18-9-5-11-22(17)20-15)21-10-4-8-14(21)13-6-2-1-3-7-13/h5,9,11,13-14H,1-4,6-8,10,12H2/t14-/m0/s1
InChIKeyKPGICXPPZVDLHE-AWEZNQCLSA-N
XLogP2.24
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 94885492
1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 98753946
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 97018393
1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 94654421
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 24870601
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 18157985

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
The IUPAC name of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone (CID 94620506) is 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone is O=C(Cc1nc2ncccn2n1)N1CCC[C@H]1C1CCCCC1.
What is the InChIKey of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
The InChIKey is KPGICXPPZVDLHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O/c23-16(12-15-19-17-18-9-5-11-22(17)20-15)21-10-4-8-14(21)13-6-2-1-3-7-13/h5,9,11,13-14H,1-4,6-8,10,12H2/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone is sourced from PubChem (CID 94620506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).