[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol

C22H31N7O4S — CID 130333206

IUPAC[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol
SMILESCCn1ncc(-c2nc3c(S(=O)(=O)C4CCN(C(O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H31N7O4S/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)34(31,32)16-5-8-28(12-16)22(30)15-6-9-33-10-7-15/h11,13,15-16,22,30H,4-10,12H2,1-3H3
InChIKeyYNIPFVAKEMWDCG-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.15
Rot. Bonds6

About [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol (PubChem CID 130333206) has the molecular formula C22H31N7O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol.

Molecular Properties

Compound Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol
PubChem CID130333206
Molecular FormulaC22H31N7O4S
Molecular Weight489.60 g/mol
Exact Mass489.22
IUPAC Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol
SMILESCCn1ncc(-c2nc3c(S(=O)(=O)C4CCN(C(O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H31N7O4S/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)34(31,32)16-5-8-28(12-16)22(30)15-6-9-33-10-7-15/h11,13,15-16,22,30H,4-10,12H2,1-3H3
InChIKeyYNIPFVAKEMWDCG-UHFFFAOYSA-N
XLogP1.15
TPSA128.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
CID 90158912
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]oxypurine
CID 118556934
8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
CID 121483656
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 74767790
N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine
CID 90158094
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone
CID 123485582
(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519607
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 74767058
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748
[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]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 90158296
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 74766817

Frequently Asked Questions

What is the IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol?
The IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol (CID 130333206) is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol.
What is the SMILES notation for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol?
The canonical SMILES for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol is CCn1ncc(-c2nc3c(S(=O)(=O)C4CCN(C(O)C5CCOCC5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol?
The InChIKey is YNIPFVAKEMWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O4S/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)34(31,32)16-5-8-28(12-16)22(30)15-6-9-33-10-7-15/h11,13,15-16,22,30H,4-10,12H2,1-3H3.
What are the key properties of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol?
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol has a molecular weight of 489.60 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanol is sourced from PubChem (CID 130333206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).