1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one

C12H13N5O — CID 118116272

IUPAC1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C12H13N5O/c1-2-11(18)17-6-8(7-17)15-10-5-14-12-9(16-10)3-4-13-12/h2-5,8H,1,6-7H2,(H,13,14)(H,15,16)
InChIKeyINBZGAAZEFFUQC-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.77
Rot. Bonds3

About 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one

1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one (PubChem CID 118116272) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one
PubChem CID118116272
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C12H13N5O/c1-2-11(18)17-6-8(7-17)15-10-5-14-12-9(16-10)3-4-13-12/h2-5,8H,1,6-7H2,(H,13,14)(H,15,16)
InChIKeyINBZGAAZEFFUQC-UHFFFAOYSA-N
XLogP0.77
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one (CID 118116272) is 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is INBZGAAZEFFUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-11(18)17-6-8(7-17)15-10-5-14-12-9(16-10)3-4-13-12/h2-5,8H,1,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one?
1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 243.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).