1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone

C17H18N6OS — CID 655123

IUPAC1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18N6OS/c24-14(10-25-17-15-16(19-11-18-15)20-12-21-17)23-8-6-22(7-9-23)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,18,19,20,21)
InChIKeyFAJXQLQTDNSYJS-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.79
Rot. Bonds4

About 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 655123) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID655123
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18N6OS/c24-14(10-25-17-15-16(19-11-18-15)20-12-21-17)23-8-6-22(7-9-23)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,18,19,20,21)
InChIKeyFAJXQLQTDNSYJS-UHFFFAOYSA-N
XLogP1.79
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 655123) is 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is FAJXQLQTDNSYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c24-14(10-25-17-15-16(19-11-18-15)20-12-21-17)23-8-6-22(7-9-23)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,18,19,20,21).
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 354.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 655123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).