2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile

C23H16FN7O2S — CID 171903322

About 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile

2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile (PubChem CID 171903322) has the molecular formula C23H16FN7O2S and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile
• PubChem CID: 171903322
• Molecular Formula: C23H16FN7O2S
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile
• SMILES: Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)ccc5C#N)=CC4N(CCC#N)C3=O)c21
• InChI: InChI=1S/C23H16FN7O2S/c1-29-20-14(11-28-29)10-27-12-18(20)31-22(32)21-17(30(23(31)33)6-2-5-25)8-19(34-21)16-7-15(24)4-3-13(16)9-26/h3-4,7-8,10-12,17,21H,2,6H2,1H3
• InChIKey: ISRPRXNMOFOTOS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 118.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile?

The IUPAC name of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile (CID 171903322) is 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile.

What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile?

The canonical SMILES for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)ccc5C#N)=CC4N(CCC#N)C3=O)c21.

What is the InChIKey of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile?

The InChIKey is ISRPRXNMOFOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7O2S/c1-29-20-14(11-28-29)10-27-12-18(20)31-22(32)21-17(30(23(31)33)6-2-5-25)8-19(34-21)16-7-15(24)4-3-13(16)9-26/h3-4,7-8,10-12,17,21H,2,6H2,1H3.

What are the key properties of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile?

2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile has a molecular weight of 473.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 171903322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).