2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C27H18F2N4OS — CID 171344546

IUPAC2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12
InChIInChI=1S/C27H18F2N4OS/c1-15-11-19(17-3-6-20(28)7-4-17)12-16(2)24(15)34-26-25-23(9-10-35-25)32-27(33-26)31-21-8-5-18(14-30)22(29)13-21/h3-13H,1-2H3,(H,31,32,33)
InChIKeyDWRHNEPOGDQUSY-UHFFFAOYSA-N
MW484.53 g/mol
LogP7.66
Rot. Bonds5

About 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile

2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 171344546) has the molecular formula C27H18F2N4OS and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID171344546
Molecular FormulaC27H18F2N4OS
Molecular Weight484.53 g/mol
Exact Mass484.12
IUPAC Name2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12
InChIInChI=1S/C27H18F2N4OS/c1-15-11-19(17-3-6-20(28)7-4-17)12-16(2)24(15)34-26-25-23(9-10-35-25)32-27(33-26)31-21-8-5-18(14-30)22(29)13-21/h3-13H,1-2H3,(H,31,32,33)
InChIKeyDWRHNEPOGDQUSY-UHFFFAOYSA-N
XLogP7.66
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxybenzonitrile
CID 24995903
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile
CID 146000152
4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 68917373
N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide
CID 134816500
N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide
CID 162658973
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337604
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
CID 24954985
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 171344546) is 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12.
What is the InChIKey of 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DWRHNEPOGDQUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4OS/c1-15-11-19(17-3-6-20(28)7-4-17)12-16(2)24(15)34-26-25-23(9-10-35-25)32-27(33-26)31-21-8-5-18(14-30)22(29)13-21/h3-13H,1-2H3,(H,31,32,33).
What are the key properties of 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 484.53 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 171344546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).