ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C15H23FN4O — CID 145095603

IUPACethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(C)ncc2F)C1.CC
InChIInChI=1S/C13H17FN4O.C2H6/c1-3-12(19)18-6-4-5-10(8-18)17-13-11(14)7-15-9(2)16-13;1-2/h3,7,10H,1,4-6,8H2,2H3,(H,15,16,17);1-2H3
InChIKeyCBOCNQDBWKESLD-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.54
Rot. Bonds3

About ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 145095603) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID145095603
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Nameethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(C)ncc2F)C1.CC
InChIInChI=1S/C13H17FN4O.C2H6/c1-3-12(19)18-6-4-5-10(8-18)17-13-11(14)7-15-9(2)16-13;1-2/h3,7,10H,1,4-6,8H2,2H3,(H,15,16,17);1-2H3
InChIKeyCBOCNQDBWKESLD-UHFFFAOYSA-N
XLogP2.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095391
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 121375451
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498
1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375587
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375468

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 145095603) is ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(C)ncc2F)C1.CC.
What is the InChIKey of ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CBOCNQDBWKESLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O.C2H6/c1-3-12(19)18-6-4-5-10(8-18)17-13-11(14)7-15-9(2)16-13;1-2/h3,7,10H,1,4-6,8H2,2H3,(H,15,16,17);1-2H3.
What are the key properties of ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145095603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).