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

C29H21ClF2N6O3S — CID 171903302

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903302) has the molecular formula C29H21ClF2N6O3S and a molecular weight of 607.04 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903302
• Molecular Formula: C29H21ClF2N6O3S
• Molecular Weight: 607.04 g/mol
• Exact Mass: 606.11
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(4-fluorophenyl)-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(-c5ccc(F)cc5)n(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C29H21ClF2N6O3S/c1-36-25-20(35-27(36)15-4-6-16(31)7-5-15)13-34-14-22(25)38-28(39)26-21(37(29(38)40)9-3-8-33)12-24(42-26)17-10-23(41-2)19(32)11-18(17)30/h4-7,10-14,21,26H,3,9H2,1-2H3
• InChIKey: DECWVQDUCOQSHQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.04
LogP ≤ 5	5.78
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-(4-fluorophenyl)-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-(4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903302) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c5ccc(F)cc5)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-(4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is DECWVQDUCOQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N6O3S/c1-36-25-20(35-27(36)15-4-6-16(31)7-5-15)13-34-14-22(25)38-28(39)26-21(37(29(38)40)9-3-8-33)12-24(42-26)17-10-23(41-2)19(32)11-18(17)30/h4-7,10-14,21,26H,3,9H2,1-2H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(4-fluorophenyl)-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-(4-fluorophenyl)-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 607.04 g/mol, XLogP of 5.78, 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-(4-fluorophenyl)-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 171903302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).