tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate

C21H34N6O3 — CID 90166565

IUPACtert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N(C)CC(C)C)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H34N6O3/c1-8-27-17-16(24-19(27)25(7)11-14(2)3)18(23-13-22-17)29-15-9-10-26(12-15)20(28)30-21(4,5)6/h13-15H,8-12H2,1-7H3/t15-/m0/s1
InChIKeyLJCZMCPXKNCVKQ-HNNXBMFYSA-N
MW418.54 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90166565) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90166565
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Nametert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N(C)CC(C)C)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H34N6O3/c1-8-27-17-16(24-19(27)25(7)11-14(2)3)18(23-13-22-17)29-15-9-10-26(12-15)20(28)30-21(4,5)6/h13-15H,8-12H2,1-7H3/t15-/m0/s1
InChIKeyLJCZMCPXKNCVKQ-HNNXBMFYSA-N
XLogP3.33
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate (CID 90166565) is tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(N(C)CC(C)C)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is LJCZMCPXKNCVKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-8-27-17-16(24-19(27)25(7)11-14(2)3)18(23-13-22-17)29-15-9-10-26(12-15)20(28)30-21(4,5)6/h13-15H,8-12H2,1-7H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[9-ethyl-8-[methyl(2-methylpropyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90166565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).