[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone

C20H23N9O2S — CID 74767058

About [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone (PubChem CID 74767058) has the molecular formula C20H23N9O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
• PubChem CID: 74767058
• Molecular Formula: C20H23N9O2S
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.17
• IUPAC Name: [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
• SMILES: CCn1ncc(-c2nc3c(OC4CCN(C(=O)c5nnsc5C)C4)ncnc3n2C)c1C
• InChI: InChI=1S/C20H23N9O2S/c1-5-29-11(2)14(8-23-29)17-24-16-18(27(17)4)21-10-22-19(16)31-13-6-7-28(9-13)20(30)15-12(3)32-26-25-15/h8,10,13H,5-7,9H2,1-4H3
• InChIKey: DZCLVKFRXSERAC-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 116.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?

The IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone (CID 74767058) is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone.

What is the SMILES notation for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?

The canonical SMILES for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone is CCn1ncc(-c2nc3c(OC4CCN(C(=O)c5nnsc5C)C4)ncnc3n2C)c1C.

What is the InChIKey of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?

The InChIKey is DZCLVKFRXSERAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O2S/c1-5-29-11(2)14(8-23-29)17-24-16-18(27(17)4)21-10-22-19(16)31-13-6-7-28(9-13)20(30)15-12(3)32-26-25-15/h8,10,13H,5-7,9H2,1-4H3.

What are the key properties of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone has a molecular weight of 453.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone is sourced from PubChem (CID 74767058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).