4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile

C26H20N6 — CID 134816336

IUPAC4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H20N6/c1-17-13-22(21-7-3-19(15-27)4-8-21)14-18(2)25(17)31-24-11-12-29-26(32-24)30-23-9-5-20(16-28)6-10-23/h3-14H,1-2H3,(H2,29,30,31,32)
InChIKeyRARAMGIQFJHXBX-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.99
Rot. Bonds5

About 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile

4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile (PubChem CID 134816336) has the molecular formula C26H20N6 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile
PubChem CID134816336
Molecular FormulaC26H20N6
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H20N6/c1-17-13-22(21-7-3-19(15-27)4-8-21)14-18(2)25(17)31-24-11-12-29-26(32-24)30-23-9-5-20(16-28)6-10-23/h3-14H,1-2H3,(H2,29,30,31,32)
InChIKeyRARAMGIQFJHXBX-UHFFFAOYSA-N
XLogP5.99
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.99
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)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile (CID 134816336) is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile?
The InChIKey is RARAMGIQFJHXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6/c1-17-13-22(21-7-3-19(15-27)4-8-21)14-18(2)25(17)31-24-11-12-29-26(32-24)30-23-9-5-20(16-28)6-10-23/h3-14H,1-2H3,(H2,29,30,31,32).
What are the key properties of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile?
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 5.99, 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)pyrimidin-4-yl]amino]-3,5-dimethylphenyl]benzonitrile is sourced from PubChem (CID 134816336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).