tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate

C24H35N7O2S — CID 90168768

IUPACtert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C(C)(C)C)s2)nc2c(N(C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C24H35N7O2S/c1-9-31-18(16-12-25-21(34-16)23(2,3)4)28-17-19(26-14-27-20(17)31)29(8)15-10-11-30(13-15)22(32)33-24(5,6)7/h12,14-15H,9-11,13H2,1-8H3/t15-/m0/s1
InChIKeySNYPMNPQGAIZML-HNNXBMFYSA-N
MW485.66 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 90168768) has the molecular formula C24H35N7O2S and a molecular weight of 485.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID90168768
Molecular FormulaC24H35N7O2S
Molecular Weight485.66 g/mol
Exact Mass485.26
IUPAC Nametert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C(C)(C)C)s2)nc2c(N(C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C24H35N7O2S/c1-9-31-18(16-12-25-21(34-16)23(2,3)4)28-17-19(26-14-27-20(17)31)29(8)15-10-11-30(13-15)22(32)33-24(5,6)7/h12,14-15H,9-11,13H2,1-8H3/t15-/m0/s1
InChIKeySNYPMNPQGAIZML-HNNXBMFYSA-N
XLogP4.71
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118377594
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate
CID 123220250
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
CID 90158912
tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118565178
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate (CID 90168768) is tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate is CCn1c(-c2cnc(C(C)(C)C)s2)nc2c(N(C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is SNYPMNPQGAIZML-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H35N7O2S/c1-9-31-18(16-12-25-21(34-16)23(2,3)4)28-17-19(26-14-27-20(17)31)29(8)15-10-11-30(13-15)22(32)33-24(5,6)7/h12,14-15H,9-11,13H2,1-8H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[8-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 485.66 g/mol, XLogP of 4.71, 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-(2-tert-butyl-1,3-thiazol-5-yl)-9-ethylpurin-6-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90168768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).