4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile

C25H29N5O — CID 127025169

IUPAC4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2cc(NCCN(C)C)nc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C25H29N5O/c1-17-12-18(2)25(19(3)13-17)31-22-14-23(27-10-11-30(4)5)29-24(15-22)28-21-8-6-20(16-26)7-9-21/h6-9,12-15H,10-11H2,1-5H3,(H2,27,28,29)
InChIKeyFOZOKYBWVRPGPU-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.39
Rot. Bonds8

About 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile

4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 127025169) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID127025169
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2cc(NCCN(C)C)nc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C25H29N5O/c1-17-12-18(2)25(19(3)13-17)31-22-14-23(27-10-11-30(4)5)29-24(15-22)28-21-8-6-20(16-26)7-9-21/h6-9,12-15H,10-11H2,1-5H3,(H2,27,28,29)
InChIKeyFOZOKYBWVRPGPU-UHFFFAOYSA-N
XLogP5.39
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile with MolForge

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Related Compounds

Etravirine
CID 193962
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
4-[[5-Amino-6-(4-cyanoanilino)-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 44555381
4-[[3-Amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486730
4-[[3-amino-6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 46191050
4-((2-(Benzylamino)-6-methylpyrimidin-4-yl)oxy)benzonitrile
CID 1927680
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
2-(3-Methylbut-2-enoxy)-4-(2-pyridylamino)benzonitrile
CID 15956117

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 127025169) is 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile is Cc1cc(C)c(Oc2cc(NCCN(C)C)nc(Nc3ccc(C#N)cc3)c2)c(C)c1.
What is the InChIKey of 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is FOZOKYBWVRPGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-17-12-18(2)25(19(3)13-17)31-22-14-23(27-10-11-30(4)5)29-24(15-22)28-21-8-6-20(16-26)7-9-21/h6-9,12-15H,10-11H2,1-5H3,(H2,27,28,29).
What are the key properties of 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 415.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(dimethylamino)ethylamino]-4-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 127025169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).