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

C21H21FN5OS+ — CID 9024399

IUPAC3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[NH+]2CCN(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/p+1
InChIKeyHCDNOQXQPITRJW-UHFFFAOYSA-O
MW410.50 g/mol
LogP2.70
Rot. Bonds4

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

3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 9024399) has the molecular formula C21H21FN5OS+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-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-ium-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID9024399
Molecular FormulaC21H21FN5OS+
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[NH+]2CCN(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/p+1
InChIKeyHCDNOQXQPITRJW-UHFFFAOYSA-O
XLogP2.70
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-ium-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-ium-1-yl]methyl]-5-methyl-1,2-oxazole (CID 9024399) is 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-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-ium-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-ium-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(C[NH+]2CCN(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-ium-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is HCDNOQXQPITRJW-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 410.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-ium-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 9024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).