[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate

C27H28F2N6O2S — CID 10392462

IUPAC[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate
SMILESCC(=O)OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N6O2S/c1-18(36)37-23(15-38-27-24-26(31-16-30-24)32-17-33-27)14-34-10-12-35(13-11-34)25(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20/h2-9,16-17,23,25H,10-15H2,1H3,(H,30,31,32,33)
InChIKeyCHLPDEFWWDFEPA-UHFFFAOYSA-N
MW538.62 g/mol
LogP4.06
Rot. Bonds9

About [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate

[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate (PubChem CID 10392462) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate
PubChem CID10392462
Molecular FormulaC27H28F2N6O2S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Name[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate
SMILESCC(=O)OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F2N6O2S/c1-18(36)37-23(15-38-27-24-26(31-16-30-24)32-17-33-27)14-34-10-12-35(13-11-34)25(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20/h2-9,16-17,23,25H,10-15H2,1H3,(H,30,31,32,33)
InChIKeyCHLPDEFWWDFEPA-UHFFFAOYSA-N
XLogP4.06
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate?
The IUPAC name of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate (CID 10392462) is [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate.
What is the SMILES notation for [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate?
The canonical SMILES for [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate is CC(=O)OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate?
The InChIKey is CHLPDEFWWDFEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-18(36)37-23(15-38-27-24-26(31-16-30-24)32-17-33-27)14-34-10-12-35(13-11-34)25(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20/h2-9,16-17,23,25H,10-15H2,1H3,(H,30,31,32,33).
What are the key properties of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate?
[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate has a molecular weight of 538.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate is sourced from PubChem (CID 10392462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).