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

C19H21FN6OS — CID 16901696

IUPAC3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C19H21FN6OS/c1-28-19-23-16(25-8-2-3-9-25)15-12-22-26(17(15)24-19)10-7-21-18(27)13-5-4-6-14(20)11-13/h4-6,11-12H,2-3,7-10H2,1H3,(H,21,27)
InChIKeyYSYCCKWEOPBLEP-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.72
Rot. Bonds6

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

3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901696) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901696
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C19H21FN6OS/c1-28-19-23-16(25-8-2-3-9-25)15-12-22-26(17(15)24-19)10-7-21-18(27)13-5-4-6-14(20)11-13/h4-6,11-12H,2-3,7-10H2,1H3,(H,21,27)
InChIKeyYSYCCKWEOPBLEP-UHFFFAOYSA-N
XLogP2.72
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901696) is 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1.
What is the InChIKey of 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is YSYCCKWEOPBLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-28-19-23-16(25-8-2-3-9-25)15-12-22-26(17(15)24-19)10-7-21-18(27)13-5-4-6-14(20)11-13/h4-6,11-12H,2-3,7-10H2,1H3,(H,21,27).
What are the key properties of 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 400.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).