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]-5-fluoro-4-methylbenzonitrile

C24H18FN7O2S — CID 171903323

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]-5-fluoro-4-methylbenzonitrile

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]-5-fluoro-4-methylbenzonitrile (PubChem CID 171903323) has the molecular formula C24H18FN7O2S and a molecular weight of 487.52 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]-5-fluoro-4-methylbenzonitrile.

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]-5-fluoro-4-methylbenzonitrile
• PubChem CID: 171903323
• Molecular Formula: C24H18FN7O2S
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.12
• 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]-5-fluoro-4-methylbenzonitrile
• SMILES: Cc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CCC#N)c(C#N)cc1F
• InChI: InChI=1S/C24H18FN7O2S/c1-13-6-16(14(9-27)7-17(13)25)20-8-18-22(35-20)23(33)32(24(34)31(18)5-3-4-26)19-12-28-10-15-11-29-30(2)21(15)19/h6-8,10-12,18,22H,3,5H2,1-2H3
• InChIKey: WRXQSAXAIXCLJT-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 118.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	3.49
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]-5-fluoro-4-methylbenzonitrile?

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]-5-fluoro-4-methylbenzonitrile (CID 171903323) 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]-5-fluoro-4-methylbenzonitrile.

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]-5-fluoro-4-methylbenzonitrile?

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]-5-fluoro-4-methylbenzonitrile is Cc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CCC#N)c(C#N)cc1F.

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]-5-fluoro-4-methylbenzonitrile?

The InChIKey is WRXQSAXAIXCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O2S/c1-13-6-16(14(9-27)7-17(13)25)20-8-18-22(35-20)23(33)32(24(34)31(18)5-3-4-26)19-12-28-10-15-11-29-30(2)21(15)19/h6-8,10-12,18,22H,3,5H2,1-2H3.

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]-5-fluoro-4-methylbenzonitrile?

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]-5-fluoro-4-methylbenzonitrile has a molecular weight of 487.52 g/mol, XLogP of 3.49, 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]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 171903323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).