tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate

C21H29N7O4S — CID 90158912

IUPACtert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O4S/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)33(30,31)14-8-9-27(11-14)20(29)32-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyBLBJCBHAJGAWQK-UHFFFAOYSA-N
MW475.58 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate

tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 90158912) has the molecular formula C21H29N7O4S and a molecular weight of 475.58 g/mol. Its IUPAC name is tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
PubChem CID90158912
Molecular FormulaC21H29N7O4S
Molecular Weight475.58 g/mol
Exact Mass475.20
IUPAC Nametert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O4S/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)33(30,31)14-8-9-27(11-14)20(29)32-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyBLBJCBHAJGAWQK-UHFFFAOYSA-N
XLogP2.34
TPSA125.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
CID 90159413
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl (3S)-3-(9-methyl-8-pyrazolo[1,5-a]pyrimidin-3-ylpurin-6-yl)oxypyrrolidine-1-carboxylate
CID 90166415
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 90166586
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]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 90158296
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 90166435
[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
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 74767704
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 74766817
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate (CID 90158912) is tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is BLBJCBHAJGAWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4S/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)33(30,31)14-8-9-27(11-14)20(29)32-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 475.58 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90158912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).