4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one

C21H24N4O3 — CID 118250978

IUPAC4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CC(N(CC2CC2)c2cc(-c3ccn(C)c(=O)c3)c[nH]c2=O)C1
InChIInChI=1S/C21H24N4O3/c1-3-19(26)24-12-17(13-24)25(11-14-4-5-14)18-8-16(10-22-21(18)28)15-6-7-23(2)20(27)9-15/h3,6-10,14,17H,1,4-5,11-13H2,2H3,(H,22,28)
InChIKeyHAPJSYISJDAURZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.35
Rot. Bonds6

About 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one

4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one (PubChem CID 118250978) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one
PubChem CID118250978
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CC(N(CC2CC2)c2cc(-c3ccn(C)c(=O)c3)c[nH]c2=O)C1
InChIInChI=1S/C21H24N4O3/c1-3-19(26)24-12-17(13-24)25(11-14-4-5-14)18-8-16(10-22-21(18)28)15-6-7-23(2)20(27)9-15/h3,6-10,14,17H,1,4-5,11-13H2,2H3,(H,22,28)
InChIKeyHAPJSYISJDAURZ-UHFFFAOYSA-N
XLogP1.35
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-[6-(methylamino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 118251024
3-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(2-methyl-4-pyridinyl)-1H-pyridin-2-one
CID 118250780
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250847
3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 154128045
3-[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(2-oxo-1H-pyridin-4-yl)-1H-pyridin-2-one
CID 118251021
3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250925
3-[ethyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1H-pyridin-2-one
CID 118261456
3-[(1-prop-2-enoylazetidin-3-yl)-propylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 118250867
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 118250927
3-[cyclopropylmethyl-[(3R)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 123289487
3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(4-methoxy-2-pyridinyl)-1H-pyridin-2-one
CID 123277773
3-[cyclopropylmethyl-[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 154191363

Frequently Asked Questions

What is the IUPAC name of 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one (CID 118250978) is 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one is C=CC(=O)N1CC(N(CC2CC2)c2cc(-c3ccn(C)c(=O)c3)c[nH]c2=O)C1.
What is the InChIKey of 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one?
The InChIKey is HAPJSYISJDAURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-19(26)24-12-17(13-24)25(11-14-4-5-14)18-8-16(10-22-21(18)28)15-6-7-23(2)20(27)9-15/h3,6-10,14,17H,1,4-5,11-13H2,2H3,(H,22,28).
What are the key properties of 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one?
4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one has a molecular weight of 380.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[cyclopropylmethyl-(1-prop-2-enoylazetidin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 118250978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).