3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

C21H20FN5OS — CID 9024400

IUPAC3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)no1
InChIInChI=1S/C21H20FN5OS/c1-14-10-17(25-28-14)11-26-6-8-27(9-7-26)20-19-18(12-29-21(19)24-13-23-20)15-2-4-16(22)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyHCDNOQXQPITRJW-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.12
Rot. Bonds4

About 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 9024400) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID9024400
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)no1
InChIInChI=1S/C21H20FN5OS/c1-14-10-17(25-28-14)11-26-6-8-27(9-7-26)20-19-18(12-29-21(19)24-13-23-20)15-2-4-16(22)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyHCDNOQXQPITRJW-UHFFFAOYSA-N
XLogP4.12
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 9024400) is 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)no1.
What is the InChIKey of 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is HCDNOQXQPITRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-14-10-17(25-28-14)11-26-6-8-27(9-7-26)20-19-18(12-29-21(19)24-13-23-20)15-2-4-16(22)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3.
What are the key properties of 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 409.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 9024400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).