6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C28H37N7O5 — CID 117090641

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C28H37N7O5/c1-6-34(7-2)27-30-26(29-20-15-23(36-3)25(38-5)24(16-20)37-4)31-28(32-27)35-12-10-33(11-13-35)17-19-8-9-21-22(14-19)40-18-39-21/h8-9,14-16H,6-7,10-13,17-18H2,1-5H3,(H,29,30,31,32)
InChIKeyVGQOQRQXUFNEIT-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.54
Rot. Bonds11

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 117090641) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID117090641
Molecular FormulaC28H37N7O5
Molecular Weight551.65 g/mol
Exact Mass551.29
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C28H37N7O5/c1-6-34(7-2)27-30-26(29-20-15-23(36-3)25(38-5)24(16-20)37-4)31-28(32-27)35-12-10-33(11-13-35)17-19-8-9-21-22(14-19)40-18-39-21/h8-9,14-16H,6-7,10-13,17-18H2,1-5H3,(H,29,30,31,32)
InChIKeyVGQOQRQXUFNEIT-UHFFFAOYSA-N
XLogP3.54
TPSA106.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 117088419
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117081798
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536704
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665948
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine
CID 51699978
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 117090641) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VGQOQRQXUFNEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-6-34(7-2)27-30-26(29-20-15-23(36-3)25(38-5)24(16-20)37-4)31-28(32-27)35-12-10-33(11-13-35)17-19-8-9-21-22(14-19)40-18-39-21/h8-9,14-16H,6-7,10-13,17-18H2,1-5H3,(H,29,30,31,32).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 551.65 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117090641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).