1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C17H22N6O2 — CID 97018348

IUPAC1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESO=C(CCCNc1ncccn1)N1CCC[C@H]1c1noc(C2CC2)n1
InChIInChI=1S/C17H22N6O2/c24-14(5-1-8-18-17-19-9-3-10-20-17)23-11-2-4-13(23)15-21-16(25-22-15)12-6-7-12/h3,9-10,12-13H,1-2,4-8,11H2,(H,18,19,20)/t13-/m0/s1
InChIKeyJCOKSYKFGRJRFK-ZDUSSCGKSA-N
MW342.40 g/mol
LogP2.29
Rot. Bonds7

About 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 97018348) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID97018348
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESO=C(CCCNc1ncccn1)N1CCC[C@H]1c1noc(C2CC2)n1
InChIInChI=1S/C17H22N6O2/c24-14(5-1-8-18-17-19-9-3-10-20-17)23-11-2-4-13(23)15-21-16(25-22-15)12-6-7-12/h3,9-10,12-13H,1-2,4-8,11H2,(H,18,19,20)/t13-/m0/s1
InChIKeyJCOKSYKFGRJRFK-ZDUSSCGKSA-N
XLogP2.29
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 97009282
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-[(2S)-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 97018394
1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 71928959
1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 71928854
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95779656
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94488431
1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129430293
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
3-[2-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 97011603
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 97006918
1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 97017412

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 97018348) is 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is O=C(CCCNc1ncccn1)N1CCC[C@H]1c1noc(C2CC2)n1.
What is the InChIKey of 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is JCOKSYKFGRJRFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N6O2/c24-14(5-1-8-18-17-19-9-3-10-20-17)23-11-2-4-13(23)15-21-16(25-22-15)12-6-7-12/h3,9-10,12-13H,1-2,4-8,11H2,(H,18,19,20)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 342.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 97018348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).