3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide

C25H23FN6O4S — CID 59461326

IUPAC3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc2c(c1)S(=O)(=O)CC2Nc1c2ncnc(C(=O)NCc3ccc(F)c(C)c3)c2nn1C
InChIInChI=1S/C25H23FN6O4S/c1-13-8-15(4-7-18(13)26)10-27-25(34)23-21-22(28-12-29-23)24(32(3)31-21)30-19-11-37(35,36)20-9-16(14(2)33)5-6-17(19)20/h4-9,12,19,30H,10-11H2,1-3H3,(H,27,34)
InChIKeyHTAUUAFMQCEJJG-UHFFFAOYSA-N
MW522.56 g/mol
LogP2.88
Rot. Bonds6

About 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461326) has the molecular formula C25H23FN6O4S and a molecular weight of 522.56 g/mol. Its IUPAC name is 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461326
Molecular FormulaC25H23FN6O4S
Molecular Weight522.56 g/mol
Exact Mass522.15
IUPAC Name3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc2c(c1)S(=O)(=O)CC2Nc1c2ncnc(C(=O)NCc3ccc(F)c(C)c3)c2nn1C
InChIInChI=1S/C25H23FN6O4S/c1-13-8-15(4-7-18(13)26)10-27-25(34)23-21-22(28-12-29-23)24(32(3)31-21)30-19-11-37(35,36)20-9-16(14(2)33)5-6-17(19)20/h4-9,12,19,30H,10-11H2,1-3H3,(H,27,34)
InChIKeyHTAUUAFMQCEJJG-UHFFFAOYSA-N
XLogP2.88
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461326) is 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)c1ccc2c(c1)S(=O)(=O)CC2Nc1c2ncnc(C(=O)NCc3ccc(F)c(C)c3)c2nn1C.
What is the InChIKey of 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is HTAUUAFMQCEJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4S/c1-13-8-15(4-7-18(13)26)10-27-25(34)23-21-22(28-12-29-23)24(32(3)31-21)30-19-11-37(35,36)20-9-16(14(2)33)5-6-17(19)20/h4-9,12,19,30H,10-11H2,1-3H3,(H,27,34).
What are the key properties of 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).