1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one

C19H25N7O3S — CID 90158225

IUPAC1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(S(=O)(=O)c2ncnc3c2nc(-c2cn(CC)nc2C)n3C)C1
InChIInChI=1S/C19H25N7O3S/c1-5-15(27)25-8-7-13(9-25)30(28,29)19-16-18(20-11-21-19)24(4)17(22-16)14-10-26(6-2)23-12(14)3/h10-11,13H,5-9H2,1-4H3
InChIKeyUKZBMKMEMCDISA-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.34
Rot. Bonds5

About 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one

1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one (PubChem CID 90158225) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one
PubChem CID90158225
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(S(=O)(=O)c2ncnc3c2nc(-c2cn(CC)nc2C)n3C)C1
InChIInChI=1S/C19H25N7O3S/c1-5-15(27)25-8-7-13(9-25)30(28,29)19-16-18(20-11-21-19)24(4)17(22-16)14-10-26(6-2)23-12(14)3/h10-11,13H,5-9H2,1-4H3
InChIKeyUKZBMKMEMCDISA-UHFFFAOYSA-N
XLogP1.34
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90166620
(S)-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90157764
(S)-cyclopropyl(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)methanone
CID 90158019
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)propan-1-one
CID 90158054
(S)-ethyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90158055
(S)-isobutyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90158137
(S)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-((1-(pyrimidin-4-yl)pyrrolidin-3-yl)thio)-9H-purine
CID 90158367
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidin-1-yl)propan-1-one
CID 90158499
(S)-tert-butyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidine-1-carboxylate
CID 90158912
(S)-tert-butyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90159094
(S)-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)(1-methyl-1H-pyrazol-3-yl)methanone
CID 90159138
(S)-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 118377604

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one (CID 90158225) is 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(S(=O)(=O)c2ncnc3c2nc(-c2cn(CC)nc2C)n3C)C1.
What is the InChIKey of 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one?
The InChIKey is UKZBMKMEMCDISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-5-15(27)25-8-7-13(9-25)30(28,29)19-16-18(20-11-21-19)24(4)17(22-16)14-10-26(6-2)23-12(14)3/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one?
1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one has a molecular weight of 431.52 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(1-ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90158225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).