3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H19FN6O3S — CID 170773803

About 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170773803) has the molecular formula C24H19FN6O3S and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170773803
• Molecular Formula: C24H19FN6O3S
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.12
• IUPAC Name: 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3CCC#N)c(C)cc1F
• InChI: InChI=1S/C24H19FN6O3S/c1-13-7-16(25)19(34-3)8-15(13)20-9-17-22(35-20)23(32)31(24(33)30(17)6-4-5-26)18-12-27-10-14-11-28-29(2)21(14)18/h7-12H,4,6H2,1-3H3
• InChIKey: ZQRCFSPXWSCZGT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170773803) is 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3CCC#N)c(C)cc1F.

What is the InChIKey of 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is ZQRCFSPXWSCZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3S/c1-13-7-16(25)19(34-3)8-15(13)20-9-17-22(35-20)23(32)31(24(33)30(17)6-4-5-26)18-12-27-10-14-11-28-29(2)21(14)18/h7-12H,4,6H2,1-3H3.

What are the key properties of 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 490.52 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170773803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).