4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C25H25ClN4O2 — CID 134157828

IUPAC4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C25H25ClN4O2/c1-17-11-20(15-27)12-18(2)25(17)32-22-13-23(26)29-24(14-22)28-21-5-3-19(4-6-21)16-30-7-9-31-10-8-30/h3-6,11-14H,7-10,16H2,1-2H3,(H,28,29)
InChIKeyBJMCFDJMKAMQNY-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.59
Rot. Bonds6

About 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 134157828) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID134157828
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C25H25ClN4O2/c1-17-11-20(15-27)12-18(2)25(17)32-22-13-23(26)29-24(14-22)28-21-5-3-19(4-6-21)16-30-7-9-31-10-8-30/h3-6,11-14H,7-10,16H2,1-2H3,(H,28,29)
InChIKeyBJMCFDJMKAMQNY-UHFFFAOYSA-N
XLogP5.59
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134139054
6-chloro-2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-amine
CID 108776133
2-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-6-phenylpyrimidin-4-amine
CID 108773218
2-chloro-6-(4-methylanilino)pyridine-4-carbonitrile
CID 83073400
6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile
CID 177371645
6-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
CID 108773215
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile
CID 134817045
4-[5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]oxy-3,5-dimethylbenzonitrile
CID 86578019
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 86843039
2-chloro-6-(3-fluoro-4-methylanilino)pyridine-4-carbonitrile
CID 83074701

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 134157828) is 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is BJMCFDJMKAMQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-11-20(15-27)12-18(2)25(17)32-22-13-23(26)29-24(14-22)28-21-5-3-19(4-6-21)16-30-7-9-31-10-8-30/h3-6,11-14H,7-10,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 448.95 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 134157828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).