2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C22H27FN6OS — CID 16905281

IUPAC2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C22H27FN6OS/c1-15(2)31-22-26-20(28-10-3-4-11-28)18-14-25-29(21(18)27-22)12-9-24-19(30)13-16-5-7-17(23)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,30)
InChIKeyAFDMPFHASFALTF-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.42
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16905281) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16905281
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C22H27FN6OS/c1-15(2)31-22-26-20(28-10-3-4-11-28)18-14-25-29(21(18)27-22)12-9-24-19(30)13-16-5-7-17(23)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,30)
InChIKeyAFDMPFHASFALTF-UHFFFAOYSA-N
XLogP3.42
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16905281) is 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is AFDMPFHASFALTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-15(2)31-22-26-20(28-10-3-4-11-28)18-14-25-29(21(18)27-22)12-9-24-19(30)13-16-5-7-17(23)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,30).
What are the key properties of 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 442.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16905281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).