4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide

C25H24N6O4 — CID 118979524

IUPAC4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(C(=O)NC4COC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N6O4/c26-12-18-11-17(3-6-22(18)35-21-7-9-33-10-8-21)23-27-15-28-25(31-23)30-19-4-1-16(2-5-19)24(32)29-20-13-34-14-20/h1-6,11,15,20-21H,7-10,13-14H2,(H,29,32)(H,27,28,30,31)
InChIKeyURHODGROVLUHQW-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.84
Rot. Bonds7

About 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide (PubChem CID 118979524) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
PubChem CID118979524
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(C(=O)NC4COC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N6O4/c26-12-18-11-17(3-6-22(18)35-21-7-9-33-10-8-21)23-27-15-28-25(31-23)30-19-4-1-16(2-5-19)24(32)29-20-13-34-14-20/h1-6,11,15,20-21H,7-10,13-14H2,(H,29,32)(H,27,28,30,31)
InChIKeyURHODGROVLUHQW-UHFFFAOYSA-N
XLogP2.84
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-[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
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
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-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
CID 118979692
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-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 147522127
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-[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-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-6-oxopiperidin-3-yl]oxybenzonitrile
CID 118979206

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide (CID 118979524) is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide is N#Cc1cc(-c2ncnc(Nc3ccc(C(=O)NC4COC4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The InChIKey is URHODGROVLUHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c26-12-18-11-17(3-6-22(18)35-21-7-9-33-10-8-21)23-27-15-28-25(31-23)30-19-4-1-16(2-5-19)24(32)29-20-13-34-14-20/h1-6,11,15,20-21H,7-10,13-14H2,(H,29,32)(H,27,28,30,31).
What are the key properties of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide has a molecular weight of 472.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 118979524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).