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

C22H29N7O3 — CID 90166493

IUPACtert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C)ncnc21
InChIInChI=1S/C22H29N7O3/c1-7-28-18(15-10-23-14(3)24-11-15)27-17-19(28)25-12-26-20(17)31-16-8-9-29(13(16)2)21(30)32-22(4,5)6/h10-13,16H,7-9H2,1-6H3/t13-,16+/m1/s1
InChIKeyRQPODSPSPMZFCA-CJNGLKHVSA-N
MW439.52 g/mol
LogP3.39
Rot. Bonds4

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

tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 90166493) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate
PubChem CID90166493
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Nametert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C)ncnc21
InChIInChI=1S/C22H29N7O3/c1-7-28-18(15-10-23-14(3)24-11-15)27-17-19(28)25-12-26-20(17)31-16-8-9-29(13(16)2)21(30)32-22(4,5)6/h10-13,16H,7-9H2,1-6H3/t13-,16+/m1/s1
InChIKeyRQPODSPSPMZFCA-CJNGLKHVSA-N
XLogP3.39
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate (CID 90166493) is tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C)ncnc21.
What is the InChIKey of tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is RQPODSPSPMZFCA-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-7-28-18(15-10-23-14(3)24-11-15)27-17-19(28)25-12-26-20(17)31-16-8-9-29(13(16)2)21(30)32-22(4,5)6/h10-13,16H,7-9H2,1-6H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90166493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).