3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile

C21H16FN7O2 — CID 66939183

IUPAC3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1noc(COc2ccc(Nc3nc(Nc4cccc(C#N)c4)ncc3F)cc2)n1
InChIInChI=1S/C21H16FN7O2/c1-13-25-19(31-29-13)12-30-17-7-5-15(6-8-17)26-20-18(22)11-24-21(28-20)27-16-4-2-3-14(9-16)10-23/h2-9,11H,12H2,1H3,(H2,24,26,27,28)
InChIKeyWEZDYLJTQSARLK-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.24
Rot. Bonds7

About 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile

3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 66939183) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID66939183
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1noc(COc2ccc(Nc3nc(Nc4cccc(C#N)c4)ncc3F)cc2)n1
InChIInChI=1S/C21H16FN7O2/c1-13-25-19(31-29-13)12-30-17-7-5-15(6-8-17)26-20-18(22)11-24-21(28-20)27-16-4-2-3-14(9-16)10-23/h2-9,11H,12H2,1H3,(H2,24,26,27,28)
InChIKeyWEZDYLJTQSARLK-UHFFFAOYSA-N
XLogP4.24
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
3-[[5-fluoro-2-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenol
CID 11634187
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 78952632
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 68871212
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 51331111
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
CID 59174590
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile (CID 66939183) is 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1noc(COc2ccc(Nc3nc(Nc4cccc(C#N)c4)ncc3F)cc2)n1.
What is the InChIKey of 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WEZDYLJTQSARLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c1-13-25-19(31-29-13)12-30-17-7-5-15(6-8-17)26-20-18(22)11-24-21(28-20)27-16-4-2-3-14(9-16)10-23/h2-9,11H,12H2,1H3,(H2,24,26,27,28).
What are the key properties of 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile?
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 417.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 66939183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).