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

C26H22ClFN6O3S — CID 171903515

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903515) 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-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903515
• Molecular Formula: C26H22ClFN6O3S
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.11
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyl-2-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(C)n(C5CC5)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C26H22ClFN6O3S/c1-13-31-18-11-30-12-20(23(18)33(13)14-4-5-14)34-25(35)24-19(32(26(34)36)7-3-6-29)10-22(38-24)15-8-21(37-2)17(28)9-16(15)27/h8-12,14,19,24H,3-5,7H2,1-2H3
• InChIKey: CKBHYXFEJXJGAD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	5.08
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-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903515) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyl-2-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-(1-cyclopropyl-2-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-(1-cyclopropyl-2-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(C)n(C5CC5)c24)C(=O)N3CCC#N)c(Cl)cc1F.

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

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

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyl-2-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-(1-cyclopropyl-2-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 5.08, 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-(1-cyclopropyl-2-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 171903515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).