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

C18H21N7O2S — CID 1252113

IUPAC2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc3ncnc(N)c3[nH]2)CC1
InChIInChI=1S/C18H21N7O2S/c1-27-13-5-3-2-4-12(13)24-6-8-25(9-7-24)14(26)10-28-18-22-15-16(19)20-11-21-17(15)23-18/h2-5,11H,6-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyDEVICDXASPGEDX-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.38
Rot. Bonds5

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

2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 1252113) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID1252113
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc3ncnc(N)c3[nH]2)CC1
InChIInChI=1S/C18H21N7O2S/c1-27-13-5-3-2-4-12(13)24-6-8-25(9-7-24)14(26)10-28-18-22-15-16(19)20-11-21-17(15)23-18/h2-5,11H,6-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyDEVICDXASPGEDX-UHFFFAOYSA-N
XLogP1.38
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 1252113) is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CSc2nc3ncnc(N)c3[nH]2)CC1.
What is the InChIKey of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is DEVICDXASPGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-27-13-5-3-2-4-12(13)24-6-8-25(9-7-24)14(26)10-28-18-22-15-16(19)20-11-21-17(15)23-18/h2-5,11H,6-10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 399.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1252113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).