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

C22H23N9OS — CID 90166490

IUPAC4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H23N9OS/c1-4-31-13(2)16(9-27-31)19-28-17-20(29(19)3)24-11-25-21(17)32-14-5-7-30(10-14)18-15-6-8-33-22(15)26-12-23-18/h6,8-9,11-12,14H,4-5,7,10H2,1-3H3/t14-/m0/s1
InChIKeyGORRNJPEZPWAHW-AWEZNQCLSA-N
MW461.56 g/mol
LogP3.22
Rot. Bonds5

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

4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 90166490) has the molecular formula C22H23N9OS and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID90166490
Molecular FormulaC22H23N9OS
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H23N9OS/c1-4-31-13(2)16(9-27-31)19-28-17-20(29(19)3)24-11-25-21(17)32-14-5-7-30(10-14)18-15-6-8-33-22(15)26-12-23-18/h6,8-9,11-12,14H,4-5,7,10H2,1-3H3/t14-/m0/s1
InChIKeyGORRNJPEZPWAHW-AWEZNQCLSA-N
XLogP3.22
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 90157952
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
CID 90166566
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
CID 90158750
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine
CID 90166487
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]oxypurine
CID 118556934
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 74767058
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 90158296
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 74767704
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 90166586
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 74767790
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone
CID 118556877

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[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]thieno[2,3-d]pyrimidine (CID 90166490) is 4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[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]thieno[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]thieno[2,3-d]pyrimidine is CCn1ncc(-c2nc3c(O[C@H]4CCN(c5ncnc6sccc56)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[2,3-d]pyrimidine?
The InChIKey is GORRNJPEZPWAHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N9OS/c1-4-31-13(2)16(9-27-31)19-28-17-20(29(19)3)24-11-25-21(17)32-14-5-7-30(10-14)18-15-6-8-33-22(15)26-12-23-18/h6,8-9,11-12,14H,4-5,7,10H2,1-3H3/t14-/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[2,3-d]pyrimidine?
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 461.56 g/mol, XLogP of 3.22, 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]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 90166490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).