3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one

C21H27N5O2 — CID 123141950

IUPAC3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@@H]1CCCN(C(=O)C=CCN)C1
InChIInChI=1S/C21H27N5O2/c1-2-26(18-5-4-12-25(15-18)20(27)6-3-9-22)19-13-17(14-24-21(19)28)16-7-10-23-11-8-16/h3,6-8,10-11,13-14,18H,2,4-5,9,12,15,22H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeySNLMOARMGQTLGV-GOSISDBHSA-N
MW381.48 g/mol
LogP1.77
Rot. Bonds6

About 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 123141950) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID123141950
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@@H]1CCCN(C(=O)C=CCN)C1
InChIInChI=1S/C21H27N5O2/c1-2-26(18-5-4-12-25(15-18)20(27)6-3-9-22)19-13-17(14-24-21(19)28)16-7-10-23-11-8-16/h3,6-8,10-11,13-14,18H,2,4-5,9,12,15,22H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeySNLMOARMGQTLGV-GOSISDBHSA-N
XLogP1.77
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.77
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

3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250783
3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251264
3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123612260
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-ethylamino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251421
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250950
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250847
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046
3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-(2-ethyl-4-pyridinyl)-1H-pyridin-2-one
CID 158352359
3-[ethyl-[1-[4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123765150
3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250925
3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251101
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 123141950) is 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one is CCN(c1cc(-c2ccncc2)c[nH]c1=O)[C@@H]1CCCN(C(=O)C=CCN)C1.
What is the InChIKey of 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is SNLMOARMGQTLGV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-26(18-5-4-12-25(15-18)20(27)6-3-9-22)19-13-17(14-24-21(19)28)16-7-10-23-11-8-16/h3,6-8,10-11,13-14,18H,2,4-5,9,12,15,22H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 381.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 123141950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).