8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate

C73H88Cl4N18O14 — CID 159504274

IUPAC8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c(CCNC(=O)OC(C)(C)C)nc21.Cn1c(CCN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(CCNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C28H35ClN6O6.C18H19ClN6O2.C14H15Cl2NO2.C13H19N5O4/c1-27(2,3)40-24(37)30-13-12-20-31-22-21(32(20)7)23(36)34(25(38)33(22)8)15-16-14-17-18(29)10-9-11-19(17)35(16)26(39)41-28(4,5)6;1-23-14(6-7-20)22-16-15(23)17(26)25(18(27)24(16)2)9-10-8-11-12(19)4-3-5-13(11)21-10;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-13(2,3)22-12(21)14-6-5-7-15-8-9(16-7)18(4)11(20)17-10(8)19/h9-11,14H,12-13,15H2,1-8H3,(H,30,37);3-5,8,21H,6-7,9,20H2,1-2H3;4-7H,8H2,1-3H3;5-6H2,1-4H3,(H,14,21)(H,15,16)(H,17,19,20)
InChIKeyLZTYLXDBCJYQAG-UHFFFAOYSA-N
MW1583.43 g/mol
LogP9.89
Rot. Bonds13

About 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate

8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate (PubChem CID 159504274) has the molecular formula C73H88Cl4N18O14 and a molecular weight of 1583.43 g/mol. Its IUPAC name is 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate.

Molecular Properties

Compound Name8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate
PubChem CID159504274
Molecular FormulaC73H88Cl4N18O14
Molecular Weight1583.43 g/mol
Exact Mass1580.55
IUPAC Name8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c(CCNC(=O)OC(C)(C)C)nc21.Cn1c(CCN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(CCNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C28H35ClN6O6.C18H19ClN6O2.C14H15Cl2NO2.C13H19N5O4/c1-27(2,3)40-24(37)30-13-12-20-31-22-21(32(20)7)23(36)34(25(38)33(22)8)15-16-14-17-18(29)10-9-11-19(17)35(16)26(39)41-28(4,5)6;1-23-14(6-7-20)22-16-15(23)17(26)25(18(27)24(16)2)9-10-8-11-12(19)4-3-5-13(11)21-10;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-13(2,3)22-12(21)14-6-5-7-15-8-9(16-7)18(4)11(20)17-10(8)19/h9-11,14H,12-13,15H2,1-8H3,(H,30,37);3-5,8,21H,6-7,9,20H2,1-2H3;4-7H,8H2,1-3H3;5-6H2,1-4H3,(H,14,21)(H,15,16)(H,17,19,20)
InChIKeyLZTYLXDBCJYQAG-UHFFFAOYSA-N
XLogP9.89
TPSA388.11 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001583.43
LogP ≤ 59.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate with MolForge

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Related Compounds

(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 162094741
1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-chloro-benzyl)-8-[(R)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine
CID 66753209
1-[(4-phenyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-chloro-benzyl)-8-[(R)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine
CID 66753678
tert-butyl N-[1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 69716571
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
CID 129249142
Tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate
CID 129249152
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
Tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249268
Tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
CID 129249278
Tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
CID 129249284
Tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249319
8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249327

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate?
The IUPAC name of 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate (CID 159504274) is 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate.
What is the SMILES notation for 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate?
The canonical SMILES for 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c(CCNC(=O)OC(C)(C)C)nc21.Cn1c(CCN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(CCNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate?
The InChIKey is LZTYLXDBCJYQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O6.C18H19ClN6O2.C14H15Cl2NO2.C13H19N5O4/c1-27(2,3)40-24(37)30-13-12-20-31-22-21(32(20)7)23(36)34(25(38)33(22)8)15-16-14-17-18(29)10-9-11-19(17)35(16)26(39)41-28(4,5)6;1-23-14(6-7-20)22-16-15(23)17(26)25(18(27)24(16)2)9-10-8-11-12(19)4-3-5-13(11)21-10;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-13(2,3)22-12(21)14-6-5-7-15-8-9(16-7)18(4)11(20)17-10(8)19/h9-11,14H,12-13,15H2,1-8H3,(H,30,37);3-5,8,21H,6-7,9,20H2,1-2H3;4-7H,8H2,1-3H3;5-6H2,1-4H3,(H,14,21)(H,15,16)(H,17,19,20).
What are the key properties of 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate?
8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate has a molecular weight of 1583.43 g/mol, XLogP of 9.89, 13 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)ethyl]carbamate is sourced from PubChem (CID 159504274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).