[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone

C20H20N8O3 — CID 90166855

IUPAC[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIInChI=1S/C20H20N8O3/c1-3-28-17(13-6-21-12(2)22-7-13)26-16-18(28)23-10-24-19(16)31-14-4-5-27(8-14)20(29)15-9-30-11-25-15/h6-7,9-11,14H,3-5,8H2,1-2H3/t14-/m0/s1
InChIKeyGTDNUYQEEDHPIM-AWEZNQCLSA-N
MW420.43 g/mol
LogP1.89
Rot. Bonds5

About [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 90166855) has the molecular formula C20H20N8O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID90166855
Molecular FormulaC20H20N8O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIInChI=1S/C20H20N8O3/c1-3-28-17(13-6-21-12(2)22-7-13)26-16-18(28)23-10-24-19(16)31-14-4-5-27(8-14)20(29)15-9-30-11-25-15/h6-7,9-11,14H,3-5,8H2,1-2H3/t14-/m0/s1
InChIKeyGTDNUYQEEDHPIM-AWEZNQCLSA-N
XLogP1.89
TPSA124.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166439
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(tetrahydrofuran-3-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166532
9-ethyl-6-({(3S)-1-[(3-methoxyazetidin-1-yl)carbonyl]pyrrolidin-3-yl}oxy)-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166542
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166653
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 90168951
9-ethyl-6-(((3S)-1-[((1R,2R)-or (1S,2S)-2-fluorocyclopropyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90158059
6-{[1-(cyclopropylcarbonyl)-(3S,4S)-or (3R,4R)-4-fluoropyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90158249
9-ethyl-6-({(3S)-1-[(3-fluoroazetidin-1-yl)carbonyl]pyrrolidin-3-yl}oxy)-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166553
cyclopropyl([(3S,4R) or (3R,4S)]-3-((9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)oxy)-4-(fluoromethyl)pyrrolidin-1-yl)methanone
CID 90166698
6-({(3S)-1-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}oxy)-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166880
tert-butyl (3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767214
terl-butyl (3S)-3-{[9-methyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767296

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone (CID 90166855) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is GTDNUYQEEDHPIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N8O3/c1-3-28-17(13-6-21-12(2)22-7-13)26-16-18(28)23-10-24-19(16)31-14-4-5-27(8-14)20(29)15-9-30-11-25-15/h6-7,9-11,14H,3-5,8H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 420.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 90166855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).