2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine

C33H39N9 — CID 146566089

IUPAC2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
SMILESc1cc(N2CCNCC2)ccc1-c1nc(-c2ccc(N3CCNCC3)cc2)nc(-c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C33H39N9/c1-7-28(40-19-13-34-14-20-40)8-2-25(1)31-37-32(26-3-9-29(10-4-26)41-21-15-35-16-22-41)39-33(38-31)27-5-11-30(12-6-27)42-23-17-36-18-24-42/h1-12,34-36H,13-24H2
InChIKeyBJKIDWOEGIYSKU-UHFFFAOYSA-N
MW561.74 g/mol
LogP3.10
Rot. Bonds6

About 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine

2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine (PubChem CID 146566089) has the molecular formula C33H39N9 and a molecular weight of 561.74 g/mol. Its IUPAC name is 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
PubChem CID146566089
Molecular FormulaC33H39N9
Molecular Weight561.74 g/mol
Exact Mass561.33
IUPAC Name2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
SMILESc1cc(N2CCNCC2)ccc1-c1nc(-c2ccc(N3CCNCC3)cc2)nc(-c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C33H39N9/c1-7-28(40-19-13-34-14-20-40)8-2-25(1)31-37-32(26-3-9-29(10-4-26)41-21-15-35-16-22-41)39-33(38-31)27-5-11-30(12-6-27)42-23-17-36-18-24-42/h1-12,34-36H,13-24H2
InChIKeyBJKIDWOEGIYSKU-UHFFFAOYSA-N
XLogP3.10
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.74
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-dimethyl-6-(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 82487984
5-methyl-3-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 69036653
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-phenyl-6-piperazin-1-yl-1,3,5-triazine
CID 11561156
1-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]piperazine
CID 82483118
4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride
CID 121464193
2,4-dimethyl-6-(4-piperazin-1-ylphenyl)pyrimidine
CID 82487680
4-methyl-2-(4-piperazin-1-ylphenyl)-1,3-oxazole
CID 82478157
2-methyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazole
CID 58985190
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
bis(4-piperazin-1-ylphenyl)diazene
CID 25170712
1-(4-bromophenyl)piperazine;hydrochloride
CID 14422838
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine (CID 146566089) is 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine is c1cc(N2CCNCC2)ccc1-c1nc(-c2ccc(N3CCNCC3)cc2)nc(-c2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine?
The InChIKey is BJKIDWOEGIYSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9/c1-7-28(40-19-13-34-14-20-40)8-2-25(1)31-37-32(26-3-9-29(10-4-26)41-21-15-35-16-22-41)39-33(38-31)27-5-11-30(12-6-27)42-23-17-36-18-24-42/h1-12,34-36H,13-24H2.
What are the key properties of 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine?
2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine has a molecular weight of 561.74 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146566089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).