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

C20H32N6O3 — CID 90166497

IUPACtert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N(C)C(C)C)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C20H32N6O3/c1-8-26-16-15(23-18(26)24(7)13(2)3)17(22-12-21-16)28-14-9-10-25(11-14)19(27)29-20(4,5)6/h12-14H,8-11H2,1-7H3/t14-/m0/s1
InChIKeySNICXTJQHFPLOR-AWEZNQCLSA-N
MW404.52 g/mol
LogP3.08
Rot. Bonds5

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

tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90166497) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90166497
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Nametert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N(C)C(C)C)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C20H32N6O3/c1-8-26-16-15(23-18(26)24(7)13(2)3)17(22-12-21-16)28-14-9-10-25(11-14)19(27)29-20(4,5)6/h12-14H,8-11H2,1-7H3/t14-/m0/s1
InChIKeySNICXTJQHFPLOR-AWEZNQCLSA-N
XLogP3.08
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.08
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(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate (CID 90166497) is tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(N(C)C(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(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is SNICXTJQHFPLOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-8-26-16-15(23-18(26)24(7)13(2)3)17(22-12-21-16)28-14-9-10-25(11-14)19(27)29-20(4,5)6/h12-14H,8-11H2,1-7H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 404.52 g/mol, XLogP of 3.08, 5 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(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90166497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).