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

C13H15N5O — CID 118116050

IUPAC1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C13H15N5O/c1-2-12(19)18-6-4-9(8-18)16-11-7-15-13-10(17-11)3-5-14-13/h2-3,5,7,9H,1,4,6,8H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyJYUPDYULQGZBHP-SECBINFHSA-N
MW257.30 g/mol
LogP1.16
Rot. Bonds3

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

1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118116050) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118116050
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C13H15N5O/c1-2-12(19)18-6-4-9(8-18)16-11-7-15-13-10(17-11)3-5-14-13/h2-3,5,7,9H,1,4,6,8H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyJYUPDYULQGZBHP-SECBINFHSA-N
XLogP1.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.16
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-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one (CID 118116050) is 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JYUPDYULQGZBHP-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N5O/c1-2-12(19)18-6-4-9(8-18)16-11-7-15-13-10(17-11)3-5-14-13/h2-3,5,7,9H,1,4,6,8H2,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 257.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylamino)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).