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

C20H32N6O4 — CID 118565178

IUPACtert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N(C)CCOC)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C20H32N6O4/c1-7-26-16-15(23-18(26)24(5)10-11-28-6)17(22-13-21-16)29-14-8-9-25(12-14)19(27)30-20(2,3)4/h13-14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyBAACGBNKRPEXQT-AWEZNQCLSA-N
MW420.51 g/mol
LogP2.32
Rot. Bonds7

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

tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 118565178) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID118565178
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Nametert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N(C)CCOC)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C20H32N6O4/c1-7-26-16-15(23-18(26)24(5)10-11-28-6)17(22-13-21-16)29-14-8-9-25(12-14)19(27)30-20(2,3)4/h13-14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyBAACGBNKRPEXQT-AWEZNQCLSA-N
XLogP2.32
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309530
tert-butyl 3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118377594
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556965
tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
CID 130333092
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
CID 90166416
tert-butyl (3S)-3-(9-methyl-8-pyrazolo[1,5-a]pyrimidin-3-ylpurin-6-yl)oxypyrrolidine-1-carboxylate
CID 90166415
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
1-[3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate (CID 118565178) is tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(N(C)CCOC)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-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is BAACGBNKRPEXQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-7-26-16-15(23-18(26)24(5)10-11-28-6)17(22-13-21-16)29-14-8-9-25(12-14)19(27)30-20(2,3)4/h13-14H,7-12H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118565178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).