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

C24H24ClN7O2 — CID 56942784

IUPAC1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCc1ccc(-c2nc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3[nH]2)cc1
InChIInChI=1S/C24H24ClN7O2/c1-15-2-4-16(5-3-15)21-27-20-22(28-21)29-24(26)30-23(20)32-12-10-31(11-13-32)19(33)14-34-18-8-6-17(25)7-9-18/h2-9H,10-14H2,1H3,(H3,26,27,28,29,30)
InChIKeyANFGFYABVFGTFG-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.29
Rot. Bonds5

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

1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 56942784) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID56942784
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCc1ccc(-c2nc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3[nH]2)cc1
InChIInChI=1S/C24H24ClN7O2/c1-15-2-4-16(5-3-15)21-27-20-22(28-21)29-24(26)30-23(20)32-12-10-31(11-13-32)19(33)14-34-18-8-6-17(25)7-9-18/h2-9H,10-14H2,1H3,(H3,26,27,28,29,30)
InChIKeyANFGFYABVFGTFG-UHFFFAOYSA-N
XLogP3.29
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66802089
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-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942785
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
CID 110172291
4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
CID 59647883
1-[4-[2-amino-6-[4-(aminomethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647869
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-(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]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933432
1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110194560
1-[4-[2-amino-6-(3-ethoxy-4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 56942784) is 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Cc1ccc(-c2nc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3[nH]2)cc1.
What is the InChIKey of 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is ANFGFYABVFGTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-15-2-4-16(5-3-15)21-27-20-22(28-21)29-24(26)30-23(20)32-12-10-31(11-13-32)19(33)14-34-18-8-6-17(25)7-9-18/h2-9H,10-14H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 477.96 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 56942784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).