3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile

C25H20ClFN6O3S — CID 170772394

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 170772394) has the molecular formula C25H20ClFN6O3S and a molecular weight of 538.99 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 170772394
• Molecular Formula: C25H20ClFN6O3S
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.10
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3CC(C)(C)C#N)c(Cl)cc1F
• InChI: InChI=1S/C25H20ClFN6O3S/c1-25(2,11-28)12-32-17-7-20(14-5-19(36-4)16(27)6-15(14)26)37-22(17)23(34)33(24(32)35)18-10-29-8-13-9-30-31(3)21(13)18/h5-10H,12H2,1-4H3
• InChIKey: HAOGMTSZAHBAHI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile (CID 170772394) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile.

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

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3CC(C)(C)C#N)c(Cl)cc1F.

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

The InChIKey is HAOGMTSZAHBAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3S/c1-25(2,11-28)12-32-17-7-20(14-5-19(36-4)16(27)6-15(14)26)37-22(17)23(34)33(24(32)35)18-10-29-8-13-9-30-31(3)21(13)18/h5-10H,12H2,1-4H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 538.99 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 170772394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).