[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C22H24F3N9O2 — CID 90166525

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cc(C(F)(F)F)nn5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H24F3N9O2/c1-5-34-12(2)14(9-28-34)18-29-17-19(31(18)3)26-11-27-20(17)36-13-6-7-33(10-13)21(35)15-8-16(22(23,24)25)30-32(15)4/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m0/s1
InChIKeyWQAIYBOZPJLOLS-ZDUSSCGKSA-N
MW503.49 g/mol
LogP2.60
Rot. Bonds5

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 90166525) has the molecular formula C22H24F3N9O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID90166525
Molecular FormulaC22H24F3N9O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cc(C(F)(F)F)nn5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H24F3N9O2/c1-5-34-12(2)14(9-28-34)18-29-17-19(31(18)3)26-11-27-20(17)36-13-6-7-33(10-13)21(35)15-8-16(22(23,24)25)30-32(15)4/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m0/s1
InChIKeyWQAIYBOZPJLOLS-ZDUSSCGKSA-N
XLogP2.60
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166509
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
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[1-(1,3-oxazol-5-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 74767790
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166417
6-({(3S)-1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166421
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-(1,2,5-oxadiazol-3-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166425
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-(1H-pyrazol-5-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166426
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166428
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-(1-methylethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166430
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166431

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 90166525) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cc(C(F)(F)F)nn5C)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is WQAIYBOZPJLOLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N9O2/c1-5-34-12(2)14(9-28-34)18-29-17-19(31(18)3)26-11-27-20(17)36-13-6-7-33(10-13)21(35)15-8-16(22(23,24)25)30-32(15)4/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 503.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 90166525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).