4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile

C25H16F2N6 — CID 164609167

IUPAC4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C25H16F2N6/c1-15-14-30-25(31-20-8-4-17(13-29)5-9-20)33-24(15)32-23-21(26)10-19(11-22(23)27)18-6-2-16(12-28)3-7-18/h2-11,14H,1H3,(H2,30,31,32,33)
InChIKeyIWPWWXIQUKKIMU-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.96
Rot. Bonds5

About 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile

4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile (PubChem CID 164609167) has the molecular formula C25H16F2N6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile
PubChem CID164609167
Molecular FormulaC25H16F2N6
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C25H16F2N6/c1-15-14-30-25(31-20-8-4-17(13-29)5-9-20)33-24(15)32-23-21(26)10-19(11-22(23)27)18-6-2-16(12-28)3-7-18/h2-11,14H,1H3,(H2,30,31,32,33)
InChIKeyIWPWWXIQUKKIMU-UHFFFAOYSA-N
XLogP5.96
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile (CID 164609167) is 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
The InChIKey is IWPWWXIQUKKIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N6/c1-15-14-30-25(31-20-8-4-17(13-29)5-9-20)33-24(15)32-23-21(26)10-19(11-22(23)27)18-6-2-16(12-28)3-7-18/h2-11,14H,1H3,(H2,30,31,32,33).
What are the key properties of 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile?
4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile has a molecular weight of 438.44 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]amino]-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 164609167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).