tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate

C91H116Cl6N28O18 — CID 162062610

IUPACtert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.Cc1nc(Cl)c2ncn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C27H34ClN5O4.C19H28ClN5O4.C14H18ClN5O4.C11H13ClN4O2.C10H12ClN5O2.C10H11ClN4O2/c1-5-36-21(34)16-32-17-29-22-23(28)30-25(31-24(22)32)33(26(35)37-27(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-6-8-9-10-25(18(27)29-19(3,4)5)17-22-15(20)14-16(23-17)24(12-21-14)11-13(26)28-7-2;1-5-23-8(21)6-20-7-16-9-10(15)17-12(18-11(9)20)19-13(22)24-14(2,3)4;1-6-14-8(12)7-9(15-6)16(5-13-7)10(17)18-11(2,3)4;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h11-14,17,19H,5-10,15-16H2,1-4H3;12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);5H,1-4H3;4H,1-3H3,(H2,12,13,14,15,16,17);5H,3-4H2,1-2H3
InChIKeyZAARQPIRVMUWDM-UHFFFAOYSA-N
MW2102.82 g/mol
LogP18.67
Rot. Bonds23

About tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate

tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate (PubChem CID 162062610) has the molecular formula C91H116Cl6N28O18 and a molecular weight of 2102.82 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate
PubChem CID162062610
Molecular FormulaC91H116Cl6N28O18
Molecular Weight2102.82 g/mol
Exact Mass2098.72
IUPAC Nametert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.Cc1nc(Cl)c2ncn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C27H34ClN5O4.C19H28ClN5O4.C14H18ClN5O4.C11H13ClN4O2.C10H12ClN5O2.C10H11ClN4O2/c1-5-36-21(34)16-32-17-29-22-23(28)30-25(31-24(22)32)33(26(35)37-27(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-6-8-9-10-25(18(27)29-19(3,4)5)17-22-15(20)14-16(23-17)24(12-21-14)11-13(26)28-7-2;1-5-23-8(21)6-20-7-16-9-10(15)17-12(18-11(9)20)19-13(22)24-14(2,3)4;1-6-14-8(12)7-9(15-6)16(5-13-7)10(17)18-11(2,3)4;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h11-14,17,19H,5-10,15-16H2,1-4H3;12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);5H,1-4H3;4H,1-3H3,(H2,12,13,14,15,16,17);5H,3-4H2,1-2H3
InChIKeyZAARQPIRVMUWDM-UHFFFAOYSA-N
XLogP18.67
TPSA539.70 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds23
Heavy Atoms143
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.82
LogP ≤ 518.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate?
The IUPAC name of tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate (CID 162062610) is tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate.
What is the SMILES notation for tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate?
The canonical SMILES for tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate is CC(C)(C)OC(=O)Nc1nc(Cl)c2[nH]cnc2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.Cc1nc(Cl)c2ncn(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate?
The InChIKey is ZAARQPIRVMUWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4.C19H28ClN5O4.C14H18ClN5O4.C11H13ClN4O2.C10H12ClN5O2.C10H11ClN4O2/c1-5-36-21(34)16-32-17-29-22-23(28)30-25(31-24(22)32)33(26(35)37-27(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-6-8-9-10-25(18(27)29-19(3,4)5)17-22-15(20)14-16(23-17)24(12-21-14)11-13(26)28-7-2;1-5-23-8(21)6-20-7-16-9-10(15)17-12(18-11(9)20)19-13(22)24-14(2,3)4;1-6-14-8(12)7-9(15-6)16(5-13-7)10(17)18-11(2,3)4;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h11-14,17,19H,5-10,15-16H2,1-4H3;12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);5H,1-4H3;4H,1-3H3,(H2,12,13,14,15,16,17);5H,3-4H2,1-2H3.
What are the key properties of tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate?
tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate has a molecular weight of 2102.82 g/mol, XLogP of 18.67, 23 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-methylpurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate is sourced from PubChem (CID 162062610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).