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

C26H22ClFN6O3S — CID 171903517

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclopropyl-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-cyclopropyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903517) has the molecular formula C26H22ClFN6O3S and a molecular weight of 553.02 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclopropyl-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-cyclopropyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903517
• Molecular Formula: C26H22ClFN6O3S
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.11
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclopropyl-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(C5CC5)n(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C26H22ClFN6O3S/c1-32-22-17(31-24(32)13-4-5-13)11-30-12-19(22)34-25(35)23-18(33(26(34)36)7-3-6-29)10-21(38-23)14-8-20(37-2)16(28)9-15(14)27/h8-13,18,23H,3-5,7H2,1-2H3
• InChIKey: ATTHWOFZKLXCJL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	4.85
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-cyclopropyl-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-cyclopropyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903517) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C5CC5)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-cyclopropyl-1-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is ATTHWOFZKLXCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3S/c1-32-22-17(31-24(32)13-4-5-13)11-30-12-19(22)34-25(35)23-18(33(26(34)36)7-3-6-29)10-21(38-23)14-8-20(37-2)16(28)9-15(14)27/h8-13,18,23H,3-5,7H2,1-2H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-cyclopropyl-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-cyclopropyl-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 553.02 g/mol, XLogP of 4.85, 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-cyclopropyl-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 171903517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).