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

C19H21FN6OS — CID 16901695

IUPAC2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C19H21FN6OS/c1-28-19-23-16(25-9-4-5-10-25)14-12-22-26(17(14)24-19)11-8-21-18(27)13-6-2-3-7-15(13)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,21,27)
InChIKeyXIXQITYLHYYDHP-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.72
Rot. Bonds6

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

2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901695) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901695
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C19H21FN6OS/c1-28-19-23-16(25-9-4-5-10-25)14-12-22-26(17(14)24-19)11-8-21-18(27)13-6-2-3-7-15(13)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,21,27)
InChIKeyXIXQITYLHYYDHP-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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Related Compounds

PF-Akt400
CID 25061501
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
N-(11-methyl-4-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl)-2-phenylacetamide
CID 46206467
N-[4-(4-fluorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 46206468
N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
CID 46237928
[(3S)-3-[[(2,4-difluorobenzoyl)amino]methyl]-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]azanium
CID 72200212
N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400216
N-[2-(dimethylamino)ethyl]-4-[(E)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzamide
CID 44307519
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46837908
(S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46838047
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-fluorobenzamide citrate
CID 71223232
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide
CID 118560579

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901695) is 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1.
What is the InChIKey of 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is XIXQITYLHYYDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-28-19-23-16(25-9-4-5-10-25)14-12-22-26(17(14)24-19)11-8-21-18(27)13-6-2-3-7-15(13)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,21,27).
What are the key properties of 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2-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 2-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).