tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate

C21H25F2N7O3 — CID 90158642

IUPACtert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)OC(C)(C)C)CC3(F)F)ncnc21
InChIInChI=1S/C21H25F2N7O3/c1-6-30-16(13-7-24-12(2)25-8-13)28-15-17(30)26-11-27-18(15)32-14-9-29(10-21(14,22)23)19(31)33-20(3,4)5/h7-8,11,14H,6,9-10H2,1-5H3
InChIKeyJCESZEKPEXGAFW-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 90158642) has the molecular formula C21H25F2N7O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID90158642
Molecular FormulaC21H25F2N7O3
Molecular Weight461.47 g/mol
Exact Mass461.20
IUPAC Nametert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)OC(C)(C)C)CC3(F)F)ncnc21
InChIInChI=1S/C21H25F2N7O3/c1-6-30-16(13-7-24-12(2)25-8-13)28-15-17(30)26-11-27-18(15)32-14-9-29(10-21(14,22)23)19(31)33-20(3,4)5/h7-8,11,14H,6,9-10H2,1-5H3
InChIKeyJCESZEKPEXGAFW-UHFFFAOYSA-N
XLogP3.25
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate 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

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-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
[(3S,4S) and (3R,4R)]-tert-butyl 3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}-4-fluoropyrrolidine-1-carboxylate
CID 90158134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate (CID 90158642) is tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)OC(C)(C)C)CC3(F)F)ncnc21.
What is the InChIKey of tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is JCESZEKPEXGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3/c1-6-30-16(13-7-24-12(2)25-8-13)28-15-17(30)26-11-27-18(15)32-14-9-29(10-21(14,22)23)19(31)33-20(3,4)5/h7-8,11,14H,6,9-10H2,1-5H3.
What are the key properties of tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90158642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).