tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

C21H27N7O3 — CID 74767214

IUPACtert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H27N7O3/c1-6-28-17(14-9-22-13(2)23-10-14)26-16-18(28)24-12-25-19(16)30-15-7-8-27(11-15)20(29)31-21(3,4)5/h9-10,12,15H,6-8,11H2,1-5H3
InChIKeyFNMNWWNDSQLTDY-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767214) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767214
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H27N7O3/c1-6-28-17(14-9-22-13(2)23-10-14)26-16-18(28)24-12-25-19(16)30-15-7-8-27(11-15)20(29)31-21(3,4)5/h9-10,12,15H,6-8,11H2,1-5H3
InChIKeyFNMNWWNDSQLTDY-UHFFFAOYSA-N
XLogP3.00
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166422
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
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(1,3-oxazol-4-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166855
9-ethyl-6-{[(3S)-1-{[(1S,2S)-or (1R,2R)-2-(fluoromethyl)cyclopropyl] carbonyl}pyrrolidin-3-yl] oxy}-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166656
(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 164618079
cyclobutyl-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 164619876
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 164624280
6-{[1-(cyclopropylcarbonyl)-4,4-difluoropyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90157324
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767214) is tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is FNMNWWNDSQLTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-6-28-17(14-9-22-13(2)23-10-14)26-16-18(28)24-12-25-19(16)30-15-7-8-27(11-15)20(29)31-21(3,4)5/h9-10,12,15H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).