3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C23H20ClN7O3S — CID 171903571

About 3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903571) has the molecular formula C23H20ClN7O3S and a molecular weight of 509.98 g/mol. Its IUPAC name is 3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[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-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903571
• Molecular Formula: C23H20ClN7O3S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.10
• IUPAC Name: 3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cnc(Cl)c(C2=CC3C(S2)C(=O)N(c2cncc4nn(C)c(C)c24)C(=O)N3CCC#N)c1
• InChI: InChI=1S/C23H20ClN7O3S/c1-12-19-15(28-29(12)2)10-26-11-17(19)31-22(32)20-16(30(23(31)33)6-4-5-25)8-18(35-20)14-7-13(34-3)9-27-21(14)24/h7-11,16,20H,4,6H2,1-3H3
• InChIKey: NLURCBOWYFQILW-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[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-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903571) is 3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[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-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[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-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cnc(Cl)c(C2=CC3C(S2)C(=O)N(c2cncc4nn(C)c(C)c24)C(=O)N3CCC#N)c1.

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

The InChIKey is NLURCBOWYFQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3S/c1-12-19-15(28-29(12)2)10-26-11-17(19)31-22(32)20-16(30(23(31)33)6-4-5-25)8-18(35-20)14-7-13(34-3)9-27-21(14)24/h7-11,16,20H,4,6H2,1-3H3.

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

3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 509.98 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).