[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone

C20H23N9O3 — CID 90166431

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nonc5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H23N9O3/c1-5-29-12(3)14(8-23-29)17-24-16-18(27(17)4)21-10-22-19(16)31-13-6-7-28(9-13)20(30)15-11(2)25-32-26-15/h8,10,13H,5-7,9H2,1-4H3/t13-/m0/s1
InChIKeyWIVGQJVOYWEZAA-ZDUSSCGKSA-N
MW437.46 g/mol
LogP1.54
Rot. Bonds5

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone (PubChem CID 90166431) has the molecular formula C20H23N9O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
PubChem CID90166431
Molecular FormulaC20H23N9O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nonc5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H23N9O3/c1-5-29-12(3)14(8-23-29)17-24-16-18(27(17)4)21-10-22-19(16)31-13-6-7-28(9-13)20(30)15-11(2)25-32-26-15/h8,10,13H,5-7,9H2,1-4H3/t13-/m0/s1
InChIKeyWIVGQJVOYWEZAA-ZDUSSCGKSA-N
XLogP1.54
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166525
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

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]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone (CID 90166431) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nonc5C)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The InChIKey is WIVGQJVOYWEZAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N9O3/c1-5-29-12(3)14(8-23-29)17-24-16-18(27(17)4)21-10-22-19(16)31-13-6-7-28(9-13)20(30)15-11(2)25-32-26-15/h8,10,13H,5-7,9H2,1-4H3/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]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone has a molecular weight of 437.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 11 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]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is sourced from PubChem (CID 90166431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).