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

C19H21FN6O2S — CID 16901843

IUPAC2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C19H21FN6O2S/c1-29-19-23-16(25-8-10-28-11-9-25)14-12-22-26(17(14)24-19)7-6-21-18(27)13-4-2-3-5-15(13)20/h2-5,12H,6-11H2,1H3,(H,21,27)
InChIKeySWTQBSFJHNVLAL-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.95
Rot. Bonds6

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

2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901843) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901843
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C19H21FN6O2S/c1-29-19-23-16(25-8-10-28-11-9-25)14-12-22-26(17(14)24-19)7-6-21-18(27)13-4-2-3-5-15(13)20/h2-5,12H,6-11H2,1H3,(H,21,27)
InChIKeySWTQBSFJHNVLAL-UHFFFAOYSA-N
XLogP1.95
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901843) is 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1.
What is the InChIKey of 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is SWTQBSFJHNVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-29-19-23-16(25-8-10-28-11-9-25)14-12-22-26(17(14)24-19)7-6-21-18(27)13-4-2-3-5-15(13)20/h2-5,12H,6-11H2,1H3,(H,21,27).
What are the key properties of 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 416.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).