tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate

C21H33N7O3 — CID 90168815

IUPACtert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCn1c(C(=O)NC(C)(C)C)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H33N7O3/c1-8-28-16-14(25-17(28)18(29)26-20(2,3)4)15(22-12-23-16)24-13-9-10-27(11-13)19(30)31-21(5,6)7/h12-13H,8-11H2,1-7H3,(H,26,29)(H,22,23,24)/t13-/m0/s1
InChIKeyZVMURCWQQUUJBL-ZDUSSCGKSA-N
MW431.54 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 90168815) has the molecular formula C21H33N7O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID90168815
Molecular FormulaC21H33N7O3
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC Nametert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCn1c(C(=O)NC(C)(C)C)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H33N7O3/c1-8-28-16-14(25-17(28)18(29)26-20(2,3)4)15(22-12-23-16)24-13-9-10-27(11-13)19(30)31-21(5,6)7/h12-13H,8-11H2,1-7H3,(H,26,29)(H,22,23,24)/t13-/m0/s1
InChIKeyZVMURCWQQUUJBL-ZDUSSCGKSA-N
XLogP2.80
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 129062408
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide
CID 134402257
tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
CID 90159413
1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168747
tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 118525093
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902
tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 118525095
azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168630
1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 121483567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate (CID 90168815) is tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate is CCn1c(C(=O)NC(C)(C)C)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ZVMURCWQQUUJBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H33N7O3/c1-8-28-16-14(25-17(28)18(29)26-20(2,3)4)15(22-12-23-16)24-13-9-10-27(11-13)19(30)31-21(5,6)7/h12-13H,8-11H2,1-7H3,(H,26,29)(H,22,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90168815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).