4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine

C20H30FN5O — CID 146079500

IUPAC4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1F
InChIInChI=1S/C20H30FN5O/c1-3-18-19(21)20(23-16-22-18)26-9-6-17(7-10-26)27-15-5-4-8-25-13-11-24(2)12-14-25/h16-17H,3,6-15H2,1-2H3
InChIKeyCFMKSQKHZIACRG-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.41
Rot. Bonds5

About 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine

4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (PubChem CID 146079500) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
PubChem CID146079500
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1F
InChIInChI=1S/C20H30FN5O/c1-3-18-19(21)20(23-16-22-18)26-9-6-17(7-10-26)27-15-5-4-8-25-13-11-24(2)12-14-25/h16-17H,3,6-15H2,1-2H3
InChIKeyCFMKSQKHZIACRG-UHFFFAOYSA-N
XLogP1.41
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154853817
4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 155976322
5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 154575604
4-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 155976485
4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 154853739
4-ethyl-5-fluoro-6-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 133418605
5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154830489
1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
CID 154575633
4-ethyl-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 155974017
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
4-ethyl-5-fluoro-6-[4-(5-pyridin-4-ylpyrimidin-2-yl)oxypiperidin-1-yl]pyrimidine
CID 154582809
2-[[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 146074373

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (CID 146079500) is 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is CCc1ncnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The InChIKey is CFMKSQKHZIACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-3-18-19(21)20(23-16-22-18)26-9-6-17(7-10-26)27-15-5-4-8-25-13-11-24(2)12-14-25/h16-17H,3,6-15H2,1-2H3.
What are the key properties of 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine has a molecular weight of 375.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 146079500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).