4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C24H21N7O — CID 166633235

IUPAC4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ncc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cn1
InChIInChI=1S/C24H21N7O/c1-15-10-18(19-13-27-24(32-3)28-14-19)11-16(2)22(15)30-21-8-9-26-23(31-21)29-20-6-4-17(12-25)5-7-20/h4-11,13-14H,1-3H3,(H2,26,29,30,31)
InChIKeyALQLKOBMUNFHLU-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.92
Rot. Bonds6

About 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166633235) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166633235
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ncc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cn1
InChIInChI=1S/C24H21N7O/c1-15-10-18(19-13-27-24(32-3)28-14-19)11-16(2)22(15)30-21-8-9-26-23(31-21)29-20-6-4-17(12-25)5-7-20/h4-11,13-14H,1-3H3,(H2,26,29,30,31)
InChIKeyALQLKOBMUNFHLU-UHFFFAOYSA-N
XLogP4.92
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 166633235) is 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is COc1ncc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cn1.
What is the InChIKey of 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ALQLKOBMUNFHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-15-10-18(19-13-27-24(32-3)28-14-19)11-16(2)22(15)30-21-8-9-26-23(31-21)29-20-6-4-17(12-25)5-7-20/h4-11,13-14H,1-3H3,(H2,26,29,30,31).
What are the key properties of 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 423.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166633235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).