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

C21H27N5O2 — CID 123612260

IUPAC3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@H]1CCN(C(=O)C=CCNC)C1
InChIInChI=1S/C21H27N5O2/c1-3-26(18-8-12-25(15-18)20(27)5-4-9-22-2)19-13-17(14-24-21(19)28)16-6-10-23-11-7-16/h4-7,10-11,13-14,18,22H,3,8-9,12,15H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyMZDFCXKXXLTOKH-SFHVURJKSA-N
MW381.48 g/mol
LogP1.64
Rot. Bonds7

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

3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 123612260) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID123612260
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@H]1CCN(C(=O)C=CCNC)C1
InChIInChI=1S/C21H27N5O2/c1-3-26(18-8-12-25(15-18)20(27)5-4-9-22-2)19-13-17(14-24-21(19)28)16-6-10-23-11-7-16/h4-7,10-11,13-14,18,22H,3,8-9,12,15H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyMZDFCXKXXLTOKH-SFHVURJKSA-N
XLogP1.64
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 123612260) is 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is CCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@H]1CCN(C(=O)C=CCNC)C1.
What is the InChIKey of 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is MZDFCXKXXLTOKH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-26(18-8-12-25(15-18)20(27)5-4-9-22-2)19-13-17(14-24-21(19)28)16-6-10-23-11-7-16/h4-7,10-11,13-14,18,22H,3,8-9,12,15H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 381.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 123612260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).