3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C27H24ClFN6O3S — CID 171903299

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903299) has the molecular formula C27H24ClFN6O3S and a molecular weight of 567.05 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903299
• Molecular Formula: C27H24ClFN6O3S
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.13
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4nc(C5CCC5)n(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C27H24ClFN6O3S/c1-33-23-18(32-25(33)14-5-3-6-14)12-31-13-20(23)35-26(36)24-19(34(27(35)37)8-4-7-30)11-22(39-24)15-9-21(38-2)17(29)10-16(15)28/h9-14,19,24H,3-6,8H2,1-2H3
• InChIKey: LRNUPZMNPJTRIY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903299) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4nc(C5CCC5)n(C)c24)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is LRNUPZMNPJTRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O3S/c1-33-23-18(32-25(33)14-5-3-6-14)12-31-13-20(23)35-26(36)24-19(34(27(35)37)8-4-7-30)11-22(39-24)15-9-21(38-2)17(29)10-16(15)28/h9-14,19,24H,3-6,8H2,1-2H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 567.05 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclobutyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).