tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C24H27N7O3 — CID 90166416

IUPACtert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-18(13-30)33-22-19-21(26-14-27-22)29(4)20(28-19)16-5-7-17(8-6-16)31-12-10-25-15-31/h5-8,10,12,14-15,18H,9,11,13H2,1-4H3/t18-/m0/s1
InChIKeyZVJTVGZAKQETPE-SFHVURJKSA-N
MW461.53 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90166416) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90166416
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nametert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-18(13-30)33-22-19-21(26-14-27-22)29(4)20(28-19)16-5-7-17(8-6-16)31-12-10-25-15-31/h5-8,10,12,14-15,18H,9,11,13H2,1-4H3/t18-/m0/s1
InChIKeyZVJTVGZAKQETPE-SFHVURJKSA-N
XLogP3.60
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556951
2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 90158769
tert-butyl (3S)-3-(9-methyl-8-pyrazolo[1,5-a]pyrimidin-3-ylpurin-6-yl)oxypyrrolidine-1-carboxylate
CID 90166415
3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309565
tert-butyl 3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118377594
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118565178
tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
CID 130333092
6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol
CID 144626843
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
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 90166416) is tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is Cn1c(-c2ccc(-n3ccnc3)cc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZVJTVGZAKQETPE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-18(13-30)33-22-19-21(26-14-27-22)29(4)20(28-19)16-5-7-17(8-6-16)31-12-10-25-15-31/h5-8,10,12,14-15,18H,9,11,13H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90166416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).