tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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

C92H116Cl5N25O17 — CID 157293616

IUPACtert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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
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(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H34ClN5O4.C22H24ClN5O3.C19H28ClN5O4.C14H18ClN5O4.C10H12ClN5O2/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;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;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;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h11-14,17,19H,5-10,15-16H2,1-4H3;8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);4H,1-3H3,(H2,12,13,14,15,16,17)
InChIKeyBBBWIILXEBKUPL-UHFFFAOYSA-N
MW2021.36 g/mol
LogP19.09
Rot. Bonds26

About tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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

tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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 (PubChem CID 157293616) has the molecular formula C92H116Cl5N25O17 and a molecular weight of 2021.36 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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
PubChem CID157293616
Molecular FormulaC92H116Cl5N25O17
Molecular Weight2021.36 g/mol
Exact Mass2017.74
IUPAC Nametert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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
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(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H34ClN5O4.C22H24ClN5O3.C19H28ClN5O4.C14H18ClN5O4.C10H12ClN5O2/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;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;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;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h11-14,17,19H,5-10,15-16H2,1-4H3;8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);4H,1-3H3,(H2,12,13,14,15,16,17)
InChIKeyBBBWIILXEBKUPL-UHFFFAOYSA-N
XLogP19.09
TPSA498.90 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.36
LogP ≤ 519.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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 with MolForge

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Related Compounds

Ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
CID 157135332
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
CID 157232836
4-methyl-N-(7H-purin-6-yl)benzamide;N-methyl-N-(7H-purin-6-yl)benzamide;3-methyl-N-(7H-purin-6-yl)but-2-enamide;2-phenyl-N-(7H-purin-6-yl)acetamide;N-(7H-purin-6-yl)hexanamide
CID 157312780
Ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 157466802
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
CID 157468140
2-[6-(Benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
CID 157732958
Ethyl 2-[6-[benzyl(methyl)amino]-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-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 157836000
2-[6-(Benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 157864175
Ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
CID 157962393
2-[2-[(4-Cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
CID 158169824
benzoyl chloride;tert-butyl 2-[[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide;N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]pyrrolidine-2-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158254750
Ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 158947548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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?
The IUPAC name of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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 (CID 157293616) is tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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.
What is the SMILES notation for tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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?
The canonical SMILES for tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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 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(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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?
The InChIKey is BBBWIILXEBKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4.C22H24ClN5O3.C19H28ClN5O4.C14H18ClN5O4.C10H12ClN5O2/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;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;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;1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h11-14,17,19H,5-10,15-16H2,1-4H3;8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);4H,1-3H3,(H2,12,13,14,15,16,17).
What are the key properties of tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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?
tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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 has a molecular weight of 2021.36 g/mol, XLogP of 19.09, 26 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;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 is sourced from PubChem (CID 157293616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).