tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C84H104BCl5I3N31O6 — CID 161069090

IUPACtert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)C1.CCI.CCn1c(-c2ccc(C)nc2)nc2c(Cl)ncnc21.CCn1c(-c2ccc(C)nc2)nc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1cnc2c(Cl)ncnc21.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2nc[nH]c12
InChIInChI=1S/C22H29N7O2.C13H12ClN5.C12H18BNO2.C9H18N2O2.2C7H6ClIN4.C7H7ClN4.C5H3ClN4.C2H5I/c1-6-29-19(15-8-7-14(2)23-11-15)27-17-18(24-13-25-20(17)29)26-16-9-10-28(12-16)21(30)31-22(3,4)5;1-3-19-12(9-5-4-8(2)15-6-9)18-10-11(14)16-7-17-13(10)19;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11;2*1-2-13-6-4(12-7(13)9)5(8)10-3-11-6;1-2-12-4-11-5-6(8)9-3-10-7(5)12;6-4-3-5(9-1-7-3)10-2-8-4;1-2-3/h7-8,11,13,16H,6,9-10,12H2,1-5H3,(H,24,25,26);4-7H,3H2,1-2H3;6-8H,1-5H3;7H,4-6,10H2,1-3H3;2*3H,2H2,1H3;3-4H,2H2,1H3;1-2H,(H,7,8,9,10);2H2,1H3/t16-;;;7-;;;;;/m1..0...../s1
InChIKeyUEKMPZVGPMEFED-RZMFHEOZSA-N
MW2212.76 g/mol
LogP17.31
Rot. Bonds10

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 161069090) has the molecular formula C84H104BCl5I3N31O6 and a molecular weight of 2212.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nametert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID161069090
Molecular FormulaC84H104BCl5I3N31O6
Molecular Weight2212.76 g/mol
Exact Mass2209.45
IUPAC Nametert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)C1.CCI.CCn1c(-c2ccc(C)nc2)nc2c(Cl)ncnc21.CCn1c(-c2ccc(C)nc2)nc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1cnc2c(Cl)ncnc21.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2nc[nH]c12
InChIInChI=1S/C22H29N7O2.C13H12ClN5.C12H18BNO2.C9H18N2O2.2C7H6ClIN4.C7H7ClN4.C5H3ClN4.C2H5I/c1-6-29-19(15-8-7-14(2)23-11-15)27-17-18(24-13-25-20(17)29)26-16-9-10-28(12-16)21(30)31-22(3,4)5;1-3-19-12(9-5-4-8(2)15-6-9)18-10-11(14)16-7-17-13(10)19;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11;2*1-2-13-6-4(12-7(13)9)5(8)10-3-11-6;1-2-12-4-11-5-6(8)9-3-10-7(5)12;6-4-3-5(9-1-7-3)10-2-8-4;1-2-3/h7-8,11,13,16H,6,9-10,12H2,1-5H3,(H,24,25,26);4-7H,3H2,1-2H3;6-8H,1-5H3;7H,4-6,10H2,1-3H3;2*3H,2H2,1H3;3-4H,2H2,1H3;1-2H,(H,7,8,9,10);2H2,1H3/t16-;;;7-;;;;;/m1..0...../s1
InChIKeyUEKMPZVGPMEFED-RZMFHEOZSA-N
XLogP17.31
TPSA426.72 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002212.76
LogP ≤ 517.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 161069090) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)OC(=O)N1CC[C@H](N)C1.CCI.CCn1c(-c2ccc(C)nc2)nc2c(Cl)ncnc21.CCn1c(-c2ccc(C)nc2)nc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1cnc2c(Cl)ncnc21.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2nc[nH]c12.
What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is UEKMPZVGPMEFED-RZMFHEOZSA-N. The full InChI is InChI=1S/C22H29N7O2.C13H12ClN5.C12H18BNO2.C9H18N2O2.2C7H6ClIN4.C7H7ClN4.C5H3ClN4.C2H5I/c1-6-29-19(15-8-7-14(2)23-11-15)27-17-18(24-13-25-20(17)29)26-16-9-10-28(12-16)21(30)31-22(3,4)5;1-3-19-12(9-5-4-8(2)15-6-9)18-10-11(14)16-7-17-13(10)19;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11;2*1-2-13-6-4(12-7(13)9)5(8)10-3-11-6;1-2-12-4-11-5-6(8)9-3-10-7(5)12;6-4-3-5(9-1-7-3)10-2-8-4;1-2-3/h7-8,11,13,16H,6,9-10,12H2,1-5H3,(H,24,25,26);4-7H,3H2,1-2H3;6-8H,1-5H3;7H,4-6,10H2,1-3H3;2*3H,2H2,1H3;3-4H,2H2,1H3;1-2H,(H,7,8,9,10);2H2,1H3/t16-;;;7-;;;;;/m1..0...../s1.
What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 2212.76 g/mol, XLogP of 17.31, 10 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[9-ethyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;bis(6-chloro-9-ethyl-8-iodopurine);6-chloro-9-ethyl-8-(6-methyl-3-pyridinyl)purine;6-chloro-9-ethylpurine;6-chloro-7H-purine;iodoethane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 161069090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).