2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C24H23FN6O2S — CID 16603795

IUPAC2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN6O2S/c1-33-21-5-3-2-4-20(21)29-10-12-30(13-11-29)22(32)15-34-24-19-14-28-31(23(19)26-16-27-24)18-8-6-17(25)7-9-18/h2-9,14,16H,10-13,15H2,1H3
InChIKeyJIGHEODGUDWRHH-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.40
Rot. Bonds6

About 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 16603795) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID16603795
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN6O2S/c1-33-21-5-3-2-4-20(21)29-10-12-30(13-11-29)22(32)15-34-24-19-14-28-31(23(19)26-16-27-24)18-8-6-17(25)7-9-18/h2-9,14,16H,10-13,15H2,1H3
InChIKeyJIGHEODGUDWRHH-UHFFFAOYSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 16603795) is 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is JIGHEODGUDWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-33-21-5-3-2-4-20(21)29-10-12-30(13-11-29)22(32)15-34-24-19-14-28-31(23(19)26-16-27-24)18-8-6-17(25)7-9-18/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 478.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16603795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).