4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile

C25H18N6O — CID 155512464

IUPAC4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)ccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H18N6O/c1-32-23-14-20(19-6-2-17(15-26)3-7-19)8-11-22(23)30-24-12-13-28-25(31-24)29-21-9-4-18(16-27)5-10-21/h2-14H,1H3,(H2,28,29,30,31)
InChIKeyPUMHDEZGCLMKIC-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.38
Rot. Bonds6

About 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile

4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile (PubChem CID 155512464) has the molecular formula C25H18N6O and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile
PubChem CID155512464
Molecular FormulaC25H18N6O
Molecular Weight418.46 g/mol
Exact Mass418.15
IUPAC Name4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)ccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H18N6O/c1-32-23-14-20(19-6-2-17(15-26)3-7-19)8-11-22(23)30-24-12-13-28-25(31-24)29-21-9-4-18(16-27)5-10-21/h2-14H,1H3,(H2,28,29,30,31)
InChIKeyPUMHDEZGCLMKIC-UHFFFAOYSA-N
XLogP5.38
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile (CID 155512464) is 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile is COc1cc(-c2ccc(C#N)cc2)ccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile?
The InChIKey is PUMHDEZGCLMKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O/c1-32-23-14-20(19-6-2-17(15-26)3-7-19)8-11-22(23)30-24-12-13-28-25(31-24)29-21-9-4-18(16-27)5-10-21/h2-14H,1H3,(H2,28,29,30,31).
What are the key properties of 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile?
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile has a molecular weight of 418.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile is sourced from PubChem (CID 155512464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).