1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone

C24H28N6O3 — CID 58309924

IUPAC1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1
InChIInChI=1S/C24H28N6O3/c1-17(32)19-4-3-5-22(16-19)33-21-8-6-20(7-9-21)27-23-25-18(2)26-24(28-23)30-12-10-29(11-13-30)14-15-31/h3-9,16,31H,10-15H2,1-2H3,(H,25,26,27,28)
InChIKeyWGCSFKNYSSHMPM-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.03
Rot. Bonds8

About 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone

1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone (PubChem CID 58309924) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone
PubChem CID58309924
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1
InChIInChI=1S/C24H28N6O3/c1-17(32)19-4-3-5-22(16-19)33-21-8-6-20(7-9-21)27-23-25-18(2)26-24(28-23)30-12-10-29(11-13-30)14-15-31/h3-9,16,31H,10-15H2,1-2H3,(H,25,26,27,28)
InChIKeyWGCSFKNYSSHMPM-UHFFFAOYSA-N
XLogP3.03
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone (CID 58309924) is 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone is CC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1.
What is the InChIKey of 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone?
The InChIKey is WGCSFKNYSSHMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-17(32)19-4-3-5-22(16-19)33-21-8-6-20(7-9-21)27-23-25-18(2)26-24(28-23)30-12-10-29(11-13-30)14-15-31/h3-9,16,31H,10-15H2,1-2H3,(H,25,26,27,28).
What are the key properties of 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone?
1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone has a molecular weight of 448.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]ethanone is sourced from PubChem (CID 58309924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).