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

C18H21N5O2 — CID 118251023

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CCC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C18H21N5O2/c19-6-1-2-17(24)23-9-5-15(12-23)22-16-10-14(11-21-18(16)25)13-3-7-20-8-4-13/h1-4,7-8,10-11,15,22H,5-6,9,12,19H2,(H,21,25)/b2-1+
InChIKeyXYPYZNPNSGREPT-OWOJBTEDSA-N
MW339.40 g/mol
LogP0.96
Rot. Bonds5

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

3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118251023) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118251023
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CCC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C18H21N5O2/c19-6-1-2-17(24)23-9-5-15(12-23)22-16-10-14(11-21-18(16)25)13-3-7-20-8-4-13/h1-4,7-8,10-11,15,22H,5-6,9,12,19H2,(H,21,25)/b2-1+
InChIKeyXYPYZNPNSGREPT-OWOJBTEDSA-N
XLogP0.96
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one with MolForge

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Related Compounds

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-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251158
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-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251369
3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251286
5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
CID 118250833
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251027
3-[(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251452
3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251424
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 123694858
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118251023) is 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is NC/C=C/C(=O)N1CCC(Nc2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is XYPYZNPNSGREPT-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-6-1-2-17(24)23-9-5-15(12-23)22-16-10-14(11-21-18(16)25)13-3-7-20-8-4-13/h1-4,7-8,10-11,15,22H,5-6,9,12,19H2,(H,21,25)/b2-1+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 339.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).