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

C26H24N6 — CID 166633377

IUPAC4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc(C)n1
InChIInChI=1S/C26H24N6/c1-16-11-21(22-13-18(3)29-19(4)14-22)12-17(2)25(16)31-24-9-10-28-26(32-24)30-23-7-5-20(15-27)6-8-23/h5-14H,1-4H3,(H2,28,30,31,32)
InChIKeyFCGCPWMOODPXFB-UHFFFAOYSA-N
MW420.52 g/mol
LogP6.13
Rot. Bonds5

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

4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166633377) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166633377
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc(C)n1
InChIInChI=1S/C26H24N6/c1-16-11-21(22-13-18(3)29-19(4)14-22)12-17(2)25(16)31-24-9-10-28-26(32-24)30-23-7-5-20(15-27)6-8-23/h5-14H,1-4H3,(H2,28,30,31,32)
InChIKeyFCGCPWMOODPXFB-UHFFFAOYSA-N
XLogP6.13
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 166633377) is 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc(C)n1.
What is the InChIKey of 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FCGCPWMOODPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6/c1-16-11-21(22-13-18(3)29-19(4)14-22)12-17(2)25(16)31-24-9-10-28-26(32-24)30-23-7-5-20(15-27)6-8-23/h5-14H,1-4H3,(H2,28,30,31,32).
What are the key properties of 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 420.52 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2,6-dimethyl-4-pyridinyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166633377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).