4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

C24H27N9OS — CID 90166489

About 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 90166489) has the molecular formula C24H27N9OS and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
• PubChem CID: 90166489
• Molecular Formula: C24H27N9OS
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.21
• IUPAC Name: 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
• SMILES: CCn1ncc(-c2nc3c(O[C@H]4CCN(c5ncnc6sc(C)c(C)c56)C4)ncnc3n2C)c1C
• InChI: InChI=1S/C24H27N9OS/c1-6-33-14(3)17(9-29-33)20-30-19-22(31(20)5)26-11-27-23(19)34-16-7-8-32(10-16)21-18-13(2)15(4)35-24(18)28-12-25-21/h9,11-12,16H,6-8,10H2,1-5H3/t16-/m0/s1
• InChIKey: HJXPUTJZHJHDIW-INIZCTEOSA-N
• XLogP: 3.83
• TPSA: 99.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?

The IUPAC name of 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 90166489) is 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is CCn1ncc(-c2nc3c(O[C@H]4CCN(c5ncnc6sc(C)c(C)c56)C4)ncnc3n2C)c1C.

What is the InChIKey of 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?

The InChIKey is HJXPUTJZHJHDIW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N9OS/c1-6-33-14(3)17(9-29-33)20-30-19-22(31(20)5)26-11-27-23(19)34-16-7-8-32(10-16)21-18-13(2)15(4)35-24(18)28-12-25-21/h9,11-12,16H,6-8,10H2,1-5H3/t16-/m0/s1.

What are the key properties of 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?

4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 489.61 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 90166489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).