1-[[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]methyl]cyclopropane-1-carbonitrile

C26H22ClFN6O3S — CID 171903251

About 1-[[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]methyl]cyclopropane-1-carbonitrile

1-[[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]methyl]cyclopropane-1-carbonitrile (PubChem CID 171903251) has the molecular formula C26H22ClFN6O3S and a molecular weight of 553.02 g/mol. Its IUPAC name is 1-[[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]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[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]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 171903251
• Molecular Formula: C26H22ClFN6O3S
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.11
• IUPAC Name: 1-[[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]methyl]cyclopropane-1-carbonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4nc(C)n(C)c24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C26H22ClFN6O3S/c1-13-31-17-9-30-10-19(22(17)32(13)2)34-24(35)23-18(33(25(34)36)12-26(11-29)4-5-26)8-21(38-23)14-6-20(37-3)16(28)7-15(14)27/h6-10,18,23H,4-5,12H2,1-3H3
• InChIKey: DJAHRXOTHITTPV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[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]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[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]methyl]cyclopropane-1-carbonitrile (CID 171903251) is 1-[[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]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[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]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[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]methyl]cyclopropane-1-carbonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4nc(C)n(C)c24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F.

What is the InChIKey of 1-[[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]methyl]cyclopropane-1-carbonitrile?

The InChIKey is DJAHRXOTHITTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3S/c1-13-31-17-9-30-10-19(22(17)32(13)2)34-24(35)23-18(33(25(34)36)12-26(11-29)4-5-26)8-21(38-23)14-6-20(37-3)16(28)7-15(14)27/h6-10,18,23H,4-5,12H2,1-3H3.

What are the key properties of 1-[[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]methyl]cyclopropane-1-carbonitrile?

1-[[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]methyl]cyclopropane-1-carbonitrile has a molecular weight of 553.02 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[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]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171903251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).