1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C28H30N6O3 — CID 145052839

IUPAC1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESC#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C28H30N6O3/c1-3-21-18-22(4-9-26(21)37-25-10-16-36-17-11-25)27-29-19-30-28(32-27)31-23-5-7-24(8-6-23)34-14-12-33(13-15-34)20(2)35/h1,4-9,18-19,25H,10-17H2,2H3,(H,29,30,31,32)
InChIKeyDUXOGRSVQOKFSV-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.49
Rot. Bonds6

About 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 145052839) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID145052839
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESC#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C28H30N6O3/c1-3-21-18-22(4-9-26(21)37-25-10-16-36-17-11-25)27-29-19-30-28(32-27)31-23-5-7-24(8-6-23)34-14-12-33(13-15-34)20(2)35/h1,4-9,18-19,25H,10-17H2,2H3,(H,29,30,31,32)
InChIKeyDUXOGRSVQOKFSV-UHFFFAOYSA-N
XLogP3.49
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 118979869
5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118979166
3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid
CID 135276761
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 118979524
2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979456
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
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
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 147522127
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-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353661
2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is C#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is DUXOGRSVQOKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-3-21-18-22(4-9-26(21)37-25-10-16-36-17-11-25)27-29-19-30-28(32-27)31-23-5-7-24(8-6-23)34-14-12-33(13-15-34)20(2)35/h1,4-9,18-19,25H,10-17H2,2H3,(H,29,30,31,32).
What are the key properties of 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 498.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145052839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).