4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine

C23H24N8OS — CID 90166569

IUPAC4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5nccc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H24N8OS/c1-4-31-14(2)17(11-27-31)21-28-19-22(29(21)3)25-13-26-23(19)32-15-6-9-30(12-15)20-16-7-10-33-18(16)5-8-24-20/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3/t15-/m0/s1
InChIKeyJGRNBZQSDIECNJ-HNNXBMFYSA-N
MW460.57 g/mol
LogP3.82
Rot. Bonds5

About 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine

4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine (PubChem CID 90166569) has the molecular formula C23H24N8OS and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
PubChem CID90166569
Molecular FormulaC23H24N8OS
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5nccc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H24N8OS/c1-4-31-14(2)17(11-27-31)21-28-19-22(29(21)3)25-13-26-23(19)32-15-6-9-30(12-15)20-16-7-10-33-18(16)5-8-24-20/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3/t15-/m0/s1
InChIKeyJGRNBZQSDIECNJ-HNNXBMFYSA-N
XLogP3.82
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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]thieno[3,2-c]pyridine?
The IUPAC name of 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine (CID 90166569) is 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine.
What is the SMILES notation for 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine?
The canonical SMILES for 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine is CCn1ncc(-c2nc3c(O[C@H]4CCN(c5nccc6sccc56)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]thieno[3,2-c]pyridine?
The InChIKey is JGRNBZQSDIECNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N8OS/c1-4-31-14(2)17(11-27-31)21-28-19-22(29(21)3)25-13-26-23(19)32-15-6-9-30(12-15)20-16-7-10-33-18(16)5-8-24-20/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3/t15-/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]thieno[3,2-c]pyridine?
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine has a molecular weight of 460.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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]thieno[3,2-c]pyridine is sourced from PubChem (CID 90166569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).