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

C23H18ClFN6O3S — CID 171903312

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903312) has the molecular formula C23H18ClFN6O3S and a molecular weight of 512.95 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-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-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903312
• Molecular Formula: C23H18ClFN6O3S
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.08
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4n[nH]c(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C23H18ClFN6O3S/c1-11-20-15(29-28-11)9-27-10-17(20)31-22(32)21-16(30(23(31)33)5-3-4-26)8-19(35-21)12-6-18(34-2)14(25)7-13(12)24/h6-10,16,21H,3,5H2,1-2H3,(H,28,29)
• InChIKey: DXLGDNQOJNUIDZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-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-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903312) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-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-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-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-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4n[nH]c(C)c24)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is DXLGDNQOJNUIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O3S/c1-11-20-15(29-28-11)9-27-10-17(20)31-22(32)21-16(30(23(31)33)5-3-4-26)8-19(35-21)12-6-18(34-2)14(25)7-13(12)24/h6-10,16,21H,3,5H2,1-2H3,(H,28,29).

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 512.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).