5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C30H32N4O3 — CID 118563775

IUPAC5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESC=Cc1c(-c2ccc(OC3CCOCC3)c(C#N)c2)ccnc1NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C30H32N4O3/c1-2-27-28(23-5-8-29(24(19-23)20-31)37-26-10-15-35-16-11-26)9-12-32-30(27)33-21-22-3-6-25(7-4-22)34-13-17-36-18-14-34/h2-9,12,19,26H,1,10-11,13-18,21H2,(H,32,33)
InChIKeyHSRXUOXCVMFOQE-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.27
Rot. Bonds8

About 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118563775) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118563775
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESC=Cc1c(-c2ccc(OC3CCOCC3)c(C#N)c2)ccnc1NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C30H32N4O3/c1-2-27-28(23-5-8-29(24(19-23)20-31)37-26-10-15-35-16-11-26)9-12-32-30(27)33-21-22-3-6-25(7-4-22)34-13-17-36-18-14-34/h2-9,12,19,26H,1,10-11,13-18,21H2,(H,32,33)
InChIKeyHSRXUOXCVMFOQE-UHFFFAOYSA-N
XLogP5.27
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile
CID 144973314
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
5-[2-(3-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71664625
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
CID 118552169
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
5-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679359
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
5-[2-[4-(aminomethoxymethyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123580017
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 118563775) is 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is C=Cc1c(-c2ccc(OC3CCOCC3)c(C#N)c2)ccnc1NCc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HSRXUOXCVMFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-2-27-28(23-5-8-29(24(19-23)20-31)37-26-10-15-35-16-11-26)9-12-32-30(27)33-21-22-3-6-25(7-4-22)34-13-17-36-18-14-34/h2-9,12,19,26H,1,10-11,13-18,21H2,(H,32,33).
What are the key properties of 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 496.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118563775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).