4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile

C21H13FN6OS — CID 155545308

IUPAC4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2scnc12
InChIInChI=1S/C21H13FN6OS/c1-11-5-13(8-23)6-12(2)18(11)29-19-17-20(30-10-25-17)28-21(27-19)26-15-4-3-14(9-24)16(22)7-15/h3-7,10H,1-2H3,(H,26,27,28)
InChIKeyCOHAVXHYRLTHKQ-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.12
Rot. Bonds4

About 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile

4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 155545308) has the molecular formula C21H13FN6OS and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID155545308
Molecular FormulaC21H13FN6OS
Molecular Weight416.44 g/mol
Exact Mass416.09
IUPAC Name4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2scnc12
InChIInChI=1S/C21H13FN6OS/c1-11-5-13(8-23)6-12(2)18(11)29-19-17-20(30-10-25-17)28-21(27-19)26-15-4-3-14(9-24)16(22)7-15/h3-7,10H,1-2H3,(H,26,27,28)
InChIKeyCOHAVXHYRLTHKQ-UHFFFAOYSA-N
XLogP5.12
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile (CID 155545308) is 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2scnc12.
What is the InChIKey of 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is COHAVXHYRLTHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN6OS/c1-11-5-13(8-23)6-12(2)18(11)29-19-17-20(30-10-25-17)28-21(27-19)26-15-4-3-14(9-24)16(22)7-15/h3-7,10H,1-2H3,(H,26,27,28).
What are the key properties of 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 416.44 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-cyano-3-fluoroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 155545308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).