1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C21H20ClN7O2S — CID 66802089

IUPAC1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3cccs3)nc2n1
InChIInChI=1S/C21H20ClN7O2S/c22-13-3-5-14(6-4-13)31-12-16(30)28-7-9-29(10-8-28)20-17-19(26-21(23)27-20)25-18(24-17)15-2-1-11-32-15/h1-6,11H,7-10,12H2,(H3,23,24,25,26,27)
InChIKeyYRPJCOVWXQGLIN-UHFFFAOYSA-N
MW469.96 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 66802089) has the molecular formula C21H20ClN7O2S and a molecular weight of 469.96 g/mol. Its IUPAC name is 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID66802089
Molecular FormulaC21H20ClN7O2S
Molecular Weight469.96 g/mol
Exact Mass469.11
IUPAC Name1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3cccs3)nc2n1
InChIInChI=1S/C21H20ClN7O2S/c22-13-3-5-14(6-4-13)31-12-16(30)28-7-9-29(10-8-28)20-17-19(26-21(23)27-20)25-18(24-17)15-2-1-11-32-15/h1-6,11H,7-10,12H2,(H3,23,24,25,26,27)
InChIKeyYRPJCOVWXQGLIN-UHFFFAOYSA-N
XLogP3.04
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942784
1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942785
1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 87278564
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-(5-amino-2-pyridin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50942247
1-[4-[2-amino-6-(4-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748
1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 110194580
1-[4-(5-amino-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66758816
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
CID 110172291

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 66802089) is 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3cccs3)nc2n1.
What is the InChIKey of 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is YRPJCOVWXQGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2S/c22-13-3-5-14(6-4-13)31-12-16(30)28-7-9-29(10-8-28)20-17-19(26-21(23)27-20)25-18(24-17)15-2-1-11-32-15/h1-6,11H,7-10,12H2,(H3,23,24,25,26,27).
What are the key properties of 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 469.96 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 66802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).