3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C21H24F2N6OS — CID 16905234

IUPAC3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C21H24F2N6OS/c1-13(2)31-21-26-18(28-8-3-4-9-28)15-12-25-29(19(15)27-21)10-7-24-20(30)14-5-6-16(22)17(23)11-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,30)
InChIKeyKWERKBOAZIPXHF-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.64
Rot. Bonds7

About 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16905234) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16905234
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C21H24F2N6OS/c1-13(2)31-21-26-18(28-8-3-4-9-28)15-12-25-29(19(15)27-21)10-7-24-20(30)14-5-6-16(22)17(23)11-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,30)
InChIKeyKWERKBOAZIPXHF-UHFFFAOYSA-N
XLogP3.64
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16905234) is 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1.
What is the InChIKey of 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is KWERKBOAZIPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c1-13(2)31-21-26-18(28-8-3-4-9-28)15-12-25-29(19(15)27-21)10-7-24-20(30)14-5-6-16(22)17(23)11-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,30).
What are the key properties of 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16905234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).