4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile

C25H22N6 — CID 166629754

IUPAC4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)ccn1
InChIInChI=1S/C25H22N6/c1-16-12-21(20-8-10-27-18(3)14-20)13-17(2)24(16)30-23-9-11-28-25(31-23)29-22-6-4-19(15-26)5-7-22/h4-14H,1-3H3,(H2,28,29,30,31)
InChIKeyHZUFFDJBFWTDPI-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.82
Rot. Bonds5

About 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166629754) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166629754
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)ccn1
InChIInChI=1S/C25H22N6/c1-16-12-21(20-8-10-27-18(3)14-20)13-17(2)24(16)30-23-9-11-28-25(31-23)29-22-6-4-19(15-26)5-7-22/h4-14H,1-3H3,(H2,28,29,30,31)
InChIKeyHZUFFDJBFWTDPI-UHFFFAOYSA-N
XLogP5.82
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 166629754) is 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)ccn1.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is HZUFFDJBFWTDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c1-16-12-21(20-8-10-27-18(3)14-20)13-17(2)24(16)30-23-9-11-28-25(31-23)29-22-6-4-19(15-26)5-7-22/h4-14H,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-(2-methyl-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166629754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).