4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C22H14FN5OS — CID 150479435

IUPAC4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2ccsc12
InChIInChI=1S/C22H14FN5OS/c1-12-7-15(11-25)8-13(2)19(12)29-21-20-18(5-6-30-20)27-22(28-21)26-17-4-3-14(10-24)9-16(17)23/h3-9H,1-2H3,(H,26,27,28)
InChIKeyHTMRBSMZKHXNFT-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.73
Rot. Bonds4

About 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 150479435) has the molecular formula C22H14FN5OS and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID150479435
Molecular FormulaC22H14FN5OS
Molecular Weight415.45 g/mol
Exact Mass415.09
IUPAC Name4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2ccsc12
InChIInChI=1S/C22H14FN5OS/c1-12-7-15(11-25)8-13(2)19(12)29-21-20-18(5-6-30-20)27-22(28-21)26-17-4-3-14(10-24)9-16(17)23/h3-9H,1-2H3,(H,26,27,28)
InChIKeyHTMRBSMZKHXNFT-UHFFFAOYSA-N
XLogP5.73
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 150479435) is 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2ccsc12.
What is the InChIKey of 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is HTMRBSMZKHXNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5OS/c1-12-7-15(11-25)8-13(2)19(12)29-21-20-18(5-6-30-20)27-22(28-21)26-17-4-3-14(10-24)9-16(17)23/h3-9H,1-2H3,(H,26,27,28).
What are the key properties of 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 415.45 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyano-2-fluoroanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 150479435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).