2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine

C26H27N7O2 — CID 51699978

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine
SMILESCc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1
InChIInChI=1S/C26H27N7O2/c1-17-3-4-18(2)20(13-17)29-25-23-24(28-8-7-27-23)30-26(31-25)33-11-9-32(10-12-33)15-19-5-6-21-22(14-19)35-16-34-21/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,28,29,30,31)
InChIKeyURCNIBOIVFOBNE-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine (PubChem CID 51699978) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine
PubChem CID51699978
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine
SMILESCc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1
InChIInChI=1S/C26H27N7O2/c1-17-3-4-18(2)20(13-17)29-25-23-24(28-8-7-27-23)30-26(31-25)33-11-9-32(10-12-33)15-19-5-6-21-22(14-19)35-16-34-21/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,28,29,30,31)
InChIKeyURCNIBOIVFOBNE-UHFFFAOYSA-N
XLogP3.83
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[4-(2,5-dimethylanilino)pteridin-2-yl]piperazin-1-yl]ethanol
CID 16910970
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083810
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117079843
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethylbenzimidazole
CID 30743968
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
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
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine (CID 51699978) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine is Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine?
The InChIKey is URCNIBOIVFOBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-17-3-4-18(2)20(13-17)29-25-23-24(28-8-7-27-23)30-26(31-25)33-11-9-32(10-12-33)15-19-5-6-21-22(14-19)35-16-34-21/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine has a molecular weight of 469.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine is sourced from PubChem (CID 51699978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).