4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C25H26ClN5O — CID 134139054

IUPAC4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C25H26ClN5O/c1-17-11-20(15-27)12-18(2)25(17)32-22-13-23(26)30-24(14-22)29-21-5-9-31(10-6-21)16-19-3-7-28-8-4-19/h3-4,7-8,11-14,21H,5-6,9-10,16H2,1-2H3,(H,29,30)
InChIKeyWYZVEMYGCLUVLS-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.49
Rot. Bonds6

About 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 134139054) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID134139054
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C25H26ClN5O/c1-17-11-20(15-27)12-18(2)25(17)32-22-13-23(26)30-24(14-22)29-21-5-9-31(10-6-21)16-19-3-7-28-8-4-19/h3-4,7-8,11-14,21H,5-6,9-10,16H2,1-2H3,(H,29,30)
InChIKeyWYZVEMYGCLUVLS-UHFFFAOYSA-N
XLogP5.49
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

4-[[2-chloro-6-[4-(morpholin-4-ylmethyl)anilino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134157828
2-chloro-6-[(1-propylpiperidin-4-yl)amino]pyridine-4-carbonitrile
CID 83074101
2-chloro-6-[(1-ethylpiperidin-4-yl)amino]pyridine-4-carbonitrile
CID 106193671
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile
CID 73053920
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
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
3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 145426339
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
CID 146176514
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 134139054) is 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(Cc3ccncc3)CC2)c1.
What is the InChIKey of 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is WYZVEMYGCLUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17-11-20(15-27)12-18(2)25(17)32-22-13-23(26)30-24(14-22)29-21-5-9-31(10-6-21)16-19-3-7-28-8-4-19/h3-4,7-8,11-14,21H,5-6,9-10,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 447.97 g/mol, XLogP of 5.49, 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-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 134139054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).