4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C21H17N5O — CID 44555381

IUPAC4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H17N5O/c1-13-9-16(12-23)10-14(2)20(13)27-19-8-7-18(24)21(26-19)25-17-5-3-15(11-22)4-6-17/h3-10H,24H2,1-2H3,(H,25,26)
InChIKeyBGCIQJZDGQMCIR-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.56
Rot. Bonds4

About 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 44555381) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID44555381
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H17N5O/c1-13-9-16(12-23)10-14(2)20(13)27-19-8-7-18(24)21(26-19)25-17-5-3-15(11-22)4-6-17/h3-10H,24H2,1-2H3,(H,25,26)
InChIKeyBGCIQJZDGQMCIR-UHFFFAOYSA-N
XLogP4.56
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[3-Amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486730
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile
CID 486367
4-[[3-amino-6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 46191050
4-[[3-Nitro-6-(2,4,6-trimethylphenoxy)-2-pyridyl]amino]benzonitrile
CID 45486674
4-[[3-Amino-6-[4-(hydroxymethyl)-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 45486689
4-[[3-Amino-6-(4-iodo-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486690
4-[[6-[4-(Hydroxymethyl)-2,6-dimethyl-phenoxy]-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486703
4-[[6-(4-Iodo-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486728

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 44555381) is 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is BGCIQJZDGQMCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-13-9-16(12-23)10-14(2)20(13)27-19-8-7-18(24)21(26-19)25-17-5-3-15(11-22)4-6-17/h3-10H,24H2,1-2H3,(H,25,26).
What are the key properties of 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 355.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(4-cyanoanilino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 44555381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).