8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine

C17H20F3N7O3S — CID 90166707

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(S(=O)(=O)C(F)(F)F)C4)ncnc3n2C)c1C
InChIInChI=1S/C17H20F3N7O3S/c1-4-27-10(2)12(7-23-27)14-24-13-15(25(14)3)21-9-22-16(13)30-11-5-6-26(8-11)31(28,29)17(18,19)20/h7,9,11H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyYAAJRVOMNMWRSY-NSHDSACASA-N
MW459.45 g/mol
LogP1.86
Rot. Bonds5

About 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine (PubChem CID 90166707) has the molecular formula C17H20F3N7O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine
PubChem CID90166707
Molecular FormulaC17H20F3N7O3S
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(S(=O)(=O)C(F)(F)F)C4)ncnc3n2C)c1C
InChIInChI=1S/C17H20F3N7O3S/c1-4-27-10(2)12(7-23-27)14-24-13-15(25(14)3)21-9-22-16(13)30-11-5-6-26(8-11)31(28,29)17(18,19)20/h7,9,11H,4-6,8H2,1-3H3/t11-/m0/s1
InChIKeyYAAJRVOMNMWRSY-NSHDSACASA-N
XLogP1.86
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
CID 118556943
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166652
9-(2,2-difluoroethyl)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166664
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 118556929
(S)-1-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90159029
(S)-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90166547
tert-butyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767137
2-methylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767215
2,2-dimethylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767219
tert-butyl (3S)-3-{[9-methyl-8-(3-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767460

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine (CID 90166707) is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine is CCn1ncc(-c2nc3c(O[C@H]4CCN(S(=O)(=O)C(F)(F)F)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine?
The InChIKey is YAAJRVOMNMWRSY-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F3N7O3S/c1-4-27-10(2)12(7-23-27)14-24-13-15(25(14)3)21-9-22-16(13)30-11-5-6-26(8-11)31(28,29)17(18,19)20/h7,9,11H,4-6,8H2,1-3H3/t11-/m0/s1.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine has a molecular weight of 459.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]oxypurine is sourced from PubChem (CID 90166707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).