3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

C25H31FN4O2S — CID 74583256

IUPAC3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)C=Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN4O2S/c1-19-17-27-25(33-16-13-29-11-14-32-15-12-29)28-24(19)21-3-2-10-30(18-21)23(31)9-6-20-4-7-22(26)8-5-20/h4-9,17,21H,2-3,10-16,18H2,1H3
InChIKeyFFGWDQHNJLHVSI-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.77
Rot. Bonds7

About 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 74583256) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID74583256
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC Name3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)C=Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN4O2S/c1-19-17-27-25(33-16-13-29-11-14-32-15-12-29)28-24(19)21-3-2-10-30(18-21)23(31)9-6-20-4-7-22(26)8-5-20/h4-9,17,21H,2-3,10-16,18H2,1H3
InChIKeyFFGWDQHNJLHVSI-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45226159
4-[2-[5-methyl-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylethyl]morpholine
CID 126465783
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 42166657
(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
(Z)-3-(4-fluorophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 129407336
methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42449507
(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 86881798
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 45190662
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 74583256) is 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is Cc1cnc(SCCN2CCOCC2)nc1C1CCCN(C(=O)C=Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FFGWDQHNJLHVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-19-17-27-25(33-16-13-29-11-14-32-15-12-29)28-24(19)21-3-2-10-30(18-21)23(31)9-6-20-4-7-22(26)8-5-20/h4-9,17,21H,2-3,10-16,18H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 470.61 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74583256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).