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

C27H28N6O2 — CID 127029567

IUPAC4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(NCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H28N6O2/c1-19-13-22(18-29)14-20(2)27(19)35-24-15-25(30-7-8-33-9-11-34-12-10-33)32-26(16-24)31-23-5-3-21(17-28)4-6-23/h3-6,13-16H,7-12H2,1-2H3,(H2,30,31,32)
InChIKeyFZVRQCQNYBOSHP-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.72
Rot. Bonds8

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

4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 127029567) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID127029567
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(NCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H28N6O2/c1-19-13-22(18-29)14-20(2)27(19)35-24-15-25(30-7-8-33-9-11-34-12-10-33)32-26(16-24)31-23-5-3-21(17-28)4-6-23/h3-6,13-16H,7-12H2,1-2H3,(H2,30,31,32)
InChIKeyFZVRQCQNYBOSHP-UHFFFAOYSA-N
XLogP4.72
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 127029567) is 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(NCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is FZVRQCQNYBOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-13-22(18-29)14-20(2)27(19)35-24-15-25(30-7-8-33-9-11-34-12-10-33)32-26(16-24)31-23-5-3-21(17-28)4-6-23/h3-6,13-16H,7-12H2,1-2H3,(H2,30,31,32).
What are the key properties of 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 468.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 127029567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).