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

C21H28N6O2 — CID 118251421

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccnc(NC)c2)c[nH]c1=O)C1CCN(C(=O)/C=C/CN)C1
InChIInChI=1S/C21H28N6O2/c1-3-27(17-7-10-26(14-17)20(28)5-4-8-22)18-11-16(13-25-21(18)29)15-6-9-24-19(12-15)23-2/h4-6,9,11-13,17H,3,7-8,10,14,22H2,1-2H3,(H,23,24)(H,25,29)/b5-4+
InChIKeyDJVWMKNWRWDSEA-SNAWJCMRSA-N
MW396.50 g/mol
LogP1.42
Rot. Bonds7

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

3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 118251421) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
PubChem CID118251421
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccnc(NC)c2)c[nH]c1=O)C1CCN(C(=O)/C=C/CN)C1
InChIInChI=1S/C21H28N6O2/c1-3-27(17-7-10-26(14-17)20(28)5-4-8-22)18-11-16(13-25-21(18)29)15-6-9-24-19(12-15)23-2/h4-6,9,11-13,17H,3,7-8,10,14,22H2,1-2H3,(H,23,24)(H,25,29)/b5-4+
InChIKeyDJVWMKNWRWDSEA-SNAWJCMRSA-N
XLogP1.42
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.42
H-Bond Donors ≤ 53
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]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 118251421) is 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is CCN(c1cc(-c2ccnc(NC)c2)c[nH]c1=O)C1CCN(C(=O)/C=C/CN)C1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The InChIKey is DJVWMKNWRWDSEA-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-27(17-7-10-26(14-17)20(28)5-4-8-22)18-11-16(13-25-21(18)29)15-6-9-24-19(12-15)23-2/h4-6,9,11-13,17H,3,7-8,10,14,22H2,1-2H3,(H,23,24)(H,25,29)/b5-4+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 396.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118251421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).