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

C22H22FN5OS — CID 43069714

IUPAC4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C22H22FN5OS/c1-14-18(15(2)29-26-14)11-27-7-9-28(10-8-27)21-20-19(12-30-22(20)25-13-24-21)16-3-5-17(23)6-4-16/h3-6,12-13H,7-11H2,1-2H3
InChIKeyIGWDUZAKULWHPE-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.42
Rot. Bonds4

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

4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 43069714) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID43069714
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C22H22FN5OS/c1-14-18(15(2)29-26-14)11-27-7-9-28(10-8-27)21-20-19(12-30-22(20)25-13-24-21)16-3-5-17(23)6-4-16/h3-6,12-13H,7-11H2,1-2H3
InChIKeyIGWDUZAKULWHPE-UHFFFAOYSA-N
XLogP4.42
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 43069714) is 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1.
What is the InChIKey of 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IGWDUZAKULWHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-14-18(15(2)29-26-14)11-27-7-9-28(10-8-27)21-20-19(12-30-22(20)25-13-24-21)16-3-5-17(23)6-4-16/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 423.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 43069714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).