5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C25H26N6O3 — CID 118979166

IUPAC5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3cccc(N4CCOCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N6O3/c26-16-19-14-18(4-5-23(19)34-22-6-10-32-11-7-22)24-27-17-28-25(30-24)29-20-2-1-3-21(15-20)31-8-12-33-13-9-31/h1-5,14-15,17,22H,6-13H2,(H,27,28,29,30)
InChIKeyAYYWOVUIQSBYDE-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.55
Rot. Bonds6

About 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118979166) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118979166
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3cccc(N4CCOCC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N6O3/c26-16-19-14-18(4-5-23(19)34-22-6-10-32-11-7-22)24-27-17-28-25(30-24)29-20-2-1-3-21(15-20)31-8-12-33-13-9-31/h1-5,14-15,17,22H,6-13H2,(H,27,28,29,30)
InChIKeyAYYWOVUIQSBYDE-UHFFFAOYSA-N
XLogP3.55
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118978881
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 118979869
5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114575
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 118979524
1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 145052839
2-(1-methylazepan-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052584
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile
CID 121261933
2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353661
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353667
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 145052617

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118979166) is 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc(Nc3cccc(N4CCOCC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is AYYWOVUIQSBYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c26-16-19-14-18(4-5-23(19)34-22-6-10-32-11-7-22)24-27-17-28-25(30-24)29-20-2-1-3-21(15-20)31-8-12-33-13-9-31/h1-5,14-15,17,22H,6-13H2,(H,27,28,29,30).
What are the key properties of 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 458.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118979166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).