6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine

C22H25N7O3S — CID 118556823

IUPAC6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(S(=O)(=O)c5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H25N7O3S/c1-4-29-15(2)18(12-25-29)20-26-19-21(27(20)3)23-14-24-22(19)32-16-10-11-28(13-16)33(30,31)17-8-6-5-7-9-17/h5-9,12,14,16H,4,10-11,13H2,1-3H3/t16-/m0/s1
InChIKeyAZIYARCXGAAJGS-INIZCTEOSA-N
MW467.56 g/mol
LogP2.40
Rot. Bonds6

About 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine

6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine (PubChem CID 118556823) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine.

Molecular Properties

Compound Name6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
PubChem CID118556823
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(S(=O)(=O)c5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H25N7O3S/c1-4-29-15(2)18(12-25-29)20-26-19-21(27(20)3)23-14-24-22(19)32-16-10-11-28(13-16)33(30,31)17-8-6-5-7-9-17/h5-9,12,14,16H,4,10-11,13H2,1-3H3/t16-/m0/s1
InChIKeyAZIYARCXGAAJGS-INIZCTEOSA-N
XLogP2.40
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
The IUPAC name of 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine (CID 118556823) is 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine.
What is the SMILES notation for 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
The canonical SMILES for 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine is CCn1ncc(-c2nc3c(O[C@H]4CCN(S(=O)(=O)c5ccccc5)C4)ncnc3n2C)c1C.
What is the InChIKey of 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
The InChIKey is AZIYARCXGAAJGS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-4-29-15(2)18(12-25-29)20-26-19-21(27(20)3)23-14-24-22(19)32-16-10-11-28(13-16)33(30,31)17-8-6-5-7-9-17/h5-9,12,14,16H,4,10-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine?
6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine has a molecular weight of 467.56 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxy-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurine is sourced from PubChem (CID 118556823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).