2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one

C13H18N6O — CID 97226269

IUPAC2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CC[C@H](Nc2nccn3cnnc23)C1
InChIInChI=1S/C13H18N6O/c1-9(2)13(20)18-5-3-10(7-18)16-11-12-17-15-8-19(12)6-4-14-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeySKISKDQNKVBKIN-JTQLQIEISA-N
MW274.33 g/mol
LogP0.79
Rot. Bonds3

About 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one

2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one (PubChem CID 97226269) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one
PubChem CID97226269
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CC[C@H](Nc2nccn3cnnc23)C1
InChIInChI=1S/C13H18N6O/c1-9(2)13(20)18-5-3-10(7-18)16-11-12-17-15-8-19(12)6-4-14-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeySKISKDQNKVBKIN-JTQLQIEISA-N
XLogP0.79
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one (CID 97226269) is 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CC[C@H](Nc2nccn3cnnc23)C1.
What is the InChIKey of 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SKISKDQNKVBKIN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N6O/c1-9(2)13(20)18-5-3-10(7-18)16-11-12-17-15-8-19(12)6-4-14-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 274.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97226269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).