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

C24H18ClFN6O3S — CID 170772423

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772423) has the molecular formula C24H18ClFN6O3S and a molecular weight of 524.97 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772423
• Molecular Formula: C24H18ClFN6O3S
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.08
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nc(C)n(C)c24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H18ClFN6O3S/c1-12-29-16-10-28-11-18(21(16)30(12)2)32-23(33)22-17(31(24(32)34)6-4-5-27)9-20(36-22)13-7-19(35-3)15(26)8-14(13)25/h7-11H,4,6H2,1-3H3
• InChIKey: RBEVGLFKWJMXRN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	4.19
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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772423) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nc(C)n(C)c24)c(=O)n3CCC#N)c(Cl)cc1F.

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

The InChIKey is RBEVGLFKWJMXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O3S/c1-12-29-16-10-28-11-18(21(16)30(12)2)32-23(33)22-17(31(24(32)34)6-4-5-27)9-20(36-22)13-7-19(35-3)15(26)8-14(13)25/h7-11H,4,6H2,1-3H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 524.97 g/mol, XLogP of 4.19, 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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).