5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one

C21H25N5O2 — CID 118250833

IUPAC5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
SMILESO=C(/C=C/CN1CCCC1)N1CC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C21H25N5O2/c27-20(4-3-11-25-9-1-2-10-25)26-14-18(15-26)24-19-12-17(13-23-21(19)28)16-5-7-22-8-6-16/h3-8,12-13,18,24H,1-2,9-11,14-15H2,(H,23,28)/b4-3+
InChIKeyHDHAQVCBUSXQRR-ONEGZZNKSA-N
MW379.46 g/mol
LogP1.71
Rot. Bonds6

About 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one

5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 118250833) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID118250833
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
SMILESO=C(/C=C/CN1CCCC1)N1CC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C21H25N5O2/c27-20(4-3-11-25-9-1-2-10-25)26-14-18(15-26)24-19-12-17(13-23-21(19)28)16-5-7-22-8-6-16/h3-8,12-13,18,24H,1-2,9-11,14-15H2,(H,23,28)/b4-3+
InChIKeyHDHAQVCBUSXQRR-ONEGZZNKSA-N
XLogP1.71
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251363
3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123800981
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251424
3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251369
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251027
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
CID 154195621
3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123940563
3-[(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251452
3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123960746
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 123694858
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one (CID 118250833) is 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one is O=C(/C=C/CN1CCCC1)N1CC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is HDHAQVCBUSXQRR-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-20(4-3-11-25-9-1-2-10-25)26-14-18(15-26)24-19-12-17(13-23-21(19)28)16-5-7-22-8-6-16/h3-8,12-13,18,24H,1-2,9-11,14-15H2,(H,23,28)/b4-3+.
What are the key properties of 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one?
5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 118250833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).