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

C24H20ClFN6O3S — CID 171903386

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903386) has the molecular formula C24H20ClFN6O3S and a molecular weight of 526.98 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-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903386
• Molecular Formula: C24H20ClFN6O3S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.10
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H20ClFN6O3S/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/h7-11,17,22H,4,6H2,1-3H3
• InChIKey: KQHPHMORQOODDP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.29
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-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903386) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[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(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-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is KQHPHMORQOODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O3S/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/h7-11,17,22H,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-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 526.98 g/mol, XLogP of 4.29, 5 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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).