2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

C21H14ClFN6O2S — CID 171903212

About 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 171903212) has the molecular formula C21H14ClFN6O2S and a molecular weight of 468.90 g/mol. Its IUPAC name is 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• PubChem CID: 171903212
• Molecular Formula: C21H14ClFN6O2S
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.06
• IUPAC Name: 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• SMILES: Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)ccc5Cl)=CC4N(CC#N)C3=O)c21
• InChI: InChI=1S/C21H14ClFN6O2S/c1-27-18-11(9-26-27)8-25-10-16(18)29-20(30)19-15(28(5-4-24)21(29)31)7-17(32-19)13-6-12(23)2-3-14(13)22/h2-3,6-10,15,19H,5H2,1H3
• InChIKey: LJZUGWHGLHGHDX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 95.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 171903212) is 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)ccc5Cl)=CC4N(CC#N)C3=O)c21.

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

The InChIKey is LJZUGWHGLHGHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O2S/c1-27-18-11(9-26-27)8-25-10-16(18)29-20(30)19-15(28(5-4-24)21(29)31)7-17(32-19)13-6-12(23)2-3-14(13)22/h2-3,6-10,15,19H,5H2,1H3.

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

2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 468.90 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 171903212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).