4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one

C19H26N6OS — CID 171147417

IUPAC4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CCC(Cc2cc(Nc3nccs3)ncn2)CC1
InChIInChI=1S/C19H26N6OS/c1-24(2)8-3-4-18(26)25-9-5-15(6-10-25)12-16-13-17(22-14-21-16)23-19-20-7-11-27-19/h3-4,7,11,13-15H,5-6,8-10,12H2,1-2H3,(H,20,21,22,23)
InChIKeyKQAHZMQMMDVGFO-UHFFFAOYSA-N
MW386.53 g/mol
LogP2.58
Rot. Bonds7

About 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one

4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 171147417) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
PubChem CID171147417
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CCC(Cc2cc(Nc3nccs3)ncn2)CC1
InChIInChI=1S/C19H26N6OS/c1-24(2)8-3-4-18(26)25-9-5-15(6-10-25)12-16-13-17(22-14-21-16)23-19-20-7-11-27-19/h3-4,7,11,13-15H,5-6,8-10,12H2,1-2H3,(H,20,21,22,23)
InChIKeyKQAHZMQMMDVGFO-UHFFFAOYSA-N
XLogP2.58
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132766074
cyclohexyl-[(3S)-3-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 95843254
N-[6-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 95821882
(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one
CID 132778709
1-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95830306
1-[4-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95821893
N-[6-[[(3S)-1-(oxan-4-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 125026206
3-(1-methylpyrazol-4-yl)-1-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147335
1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 95841407
1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 125009942
3-methyl-1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
CID 95822158
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one (CID 171147417) is 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one is CN(C)CC=CC(=O)N1CCC(Cc2cc(Nc3nccs3)ncn2)CC1.
What is the InChIKey of 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is KQAHZMQMMDVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-24(2)8-3-4-18(26)25-9-5-15(6-10-25)12-16-13-17(22-14-21-16)23-19-20-7-11-27-19/h3-4,7,11,13-15H,5-6,8-10,12H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one?
4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 386.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 171147417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).