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

C22H23N9OS — CID 90158462

IUPAC4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(OC4CCN(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
InChIKeyGORRNJPEZPWAHW-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.22
Rot. Bonds5

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

4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 90158462) has the molecular formula C22H23N9OS and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID90158462
Molecular FormulaC22H23N9OS
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(OC4CCN(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
InChIKeyGORRNJPEZPWAHW-UHFFFAOYSA-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

8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90157952
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-thieno[3,2-c]pyridin-4-ylpyrrolidin-3-yl]oxy}-9H-purine
CID 90158444
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]oxy}-9H-purine
CID 90158791
6-{[(3S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 118556865
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 90166486
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
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 90166490
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-c]pyridine
CID 90166569
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[3,2-d]pyrimidine
CID 90166572
3-[({2-Tert-butylimidazo[1,2-b]pyridazin-6-yl}oxy)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine
CID 163350730

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]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 90158462) is 4-[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-[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-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine is CCn1ncc(-c2nc3c(OC4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is GORRNJPEZPWAHW-UHFFFAOYSA-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.
What are the key properties of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
4-[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-[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 90158462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).