2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile

C23H16FN7O3S — CID 171903238

About 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile

2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile (PubChem CID 171903238) has the molecular formula C23H16FN7O3S and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile
• PubChem CID: 171903238
• Molecular Formula: C23H16FN7O3S
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC#N)c(C#N)cc1F
• InChI: InChI=1S/C23H16FN7O3S/c1-29-20-13(10-28-29)9-27-11-17(20)31-22(32)21-16(30(4-3-25)23(31)33)7-19(35-21)14-6-18(34-2)15(24)5-12(14)8-26/h5-7,9-11,16,21H,4H2,1-2H3
• InChIKey: XIJJUTYMWYORFI-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 128.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

The IUPAC name of 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile (CID 171903238) is 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile.

What is the SMILES notation for 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

The canonical SMILES for 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC#N)c(C#N)cc1F.

What is the InChIKey of 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

The InChIKey is XIJJUTYMWYORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7O3S/c1-29-20-13(10-28-29)9-27-11-17(20)31-22(32)21-16(30(4-3-25)23(31)33)7-19(35-21)14-6-18(34-2)15(24)5-12(14)8-26/h5-7,9-11,16,21H,4H2,1-2H3.

What are the key properties of 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile has a molecular weight of 489.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyanomethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 171903238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).