5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one

C20H25N5O3 — CID 123694858

IUPAC5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
SMILESCNCC=CC(=O)N1CCC(Nc2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1
InChIInChI=1S/C20H25N5O3/c1-21-7-3-4-19(26)25-9-6-16(13-25)24-17-10-15(12-23-20(17)27)14-5-8-22-18(11-14)28-2/h3-5,8,10-12,16,21,24H,6-7,9,13H2,1-2H3,(H,23,27)
InChIKeyQKWFYTQKPHLKLF-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.23
Rot. Bonds7

About 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one

5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 123694858) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID123694858
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
SMILESCNCC=CC(=O)N1CCC(Nc2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1
InChIInChI=1S/C20H25N5O3/c1-21-7-3-4-19(26)25-9-6-16(13-25)24-17-10-15(12-23-20(17)27)14-5-8-22-18(11-14)28-2/h3-5,8,10-12,16,21,24H,6-7,9,13H2,1-2H3,(H,23,27)
InChIKeyQKWFYTQKPHLKLF-UHFFFAOYSA-N
XLogP1.23
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one with MolForge

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Related Compounds

3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251158
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251350
3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123765150
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251484
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123800981
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251363
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one (CID 123694858) is 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one is CNCC=CC(=O)N1CCC(Nc2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is QKWFYTQKPHLKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-21-7-3-4-19(26)25-9-6-16(13-25)24-17-10-15(12-23-20(17)27)14-5-8-22-18(11-14)28-2/h3-5,8,10-12,16,21,24H,6-7,9,13H2,1-2H3,(H,23,27).
What are the key properties of 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one has a molecular weight of 383.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 123694858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).