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

C24H27N9OS — CID 118556865

IUPAC4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5ncnc6sc(C)c(C)c56)C4)ncnc3n2C)c1C
InChIInChI=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
InChIKeyHJXPUTJZHJHDIW-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.83
Rot. Bonds5

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

4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 118556865) has the molecular formula C24H27N9OS and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[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 Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID118556865
Molecular FormulaC24H27N9OS
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5ncnc6sc(C)c(C)c56)C4)ncnc3n2C)c1C
InChIInChI=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
InChIKeyHJXPUTJZHJHDIW-UHFFFAOYSA-N
XLogP3.83
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[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-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 118556865) is 4-[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-[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-[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(OC4CCN(c5ncnc6sc(C)c(C)c56)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[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-UHFFFAOYSA-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.
What are the key properties of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[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-[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 118556865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).