3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one

C17H20N6O2 — CID 118250877

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one
SMILESCN(c1cc(-c2cnccn2)c[nH]c1=O)C1CN(C(=O)/C=C/CN)C1
InChIInChI=1S/C17H20N6O2/c1-22(13-10-23(11-13)16(24)3-2-4-18)15-7-12(8-21-17(15)25)14-9-19-5-6-20-14/h2-3,5-9,13H,4,10-11,18H2,1H3,(H,21,25)/b3-2+
InChIKeyCAJZMPFWQZUKAE-NSCUHMNNSA-N
MW340.39 g/mol
LogP-0.01
Rot. Bonds5

About 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one (PubChem CID 118250877) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one
PubChem CID118250877
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one
SMILESCN(c1cc(-c2cnccn2)c[nH]c1=O)C1CN(C(=O)/C=C/CN)C1
InChIInChI=1S/C17H20N6O2/c1-22(13-10-23(11-13)16(24)3-2-4-18)15-7-12(8-21-17(15)25)14-9-19-5-6-20-14/h2-3,5-9,13H,4,10-11,18H2,1H3,(H,21,25)/b3-2+
InChIKeyCAJZMPFWQZUKAE-NSCUHMNNSA-N
XLogP-0.01
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one (CID 118250877) is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one is CN(c1cc(-c2cnccn2)c[nH]c1=O)C1CN(C(=O)/C=C/CN)C1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one?
The InChIKey is CAJZMPFWQZUKAE-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-22(13-10-23(11-13)16(24)3-2-4-18)15-7-12(8-21-17(15)25)14-9-19-5-6-20-14/h2-3,5-9,13H,4,10-11,18H2,1H3,(H,21,25)/b3-2+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one has a molecular weight of 340.39 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-pyrazin-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 118250877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).