8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol

C115H171BrCl3N29O20 — CID 158199711

IUPAC8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N=[N+]=[N-].CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1O.CO.C[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N[C@H]2CCC[C@H]2N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C26H32ClN7O4.C21H24ClN7O2.C16H13BrClN5O2.C11H21NO2.C10H18N4O2.2C10H20N2O2.C10H19NO3.CH4O/c1-26(2,3)38-24(36)30-19-11-7-10-18(19)29-23-31-21-20(32(23)4)22(35)34(25(37)33(21)5)13-14-12-15-16(27)8-6-9-17(15)28-14;1-27-17-18(26-20(27)25-16-8-4-6-14(16)23)28(2)21(31)29(19(17)30)10-11-9-12-13(22)5-3-7-15(12)24-11;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-6-9-10(18)4-3-5-11(9)19-8;1-8-6-5-7-9(8)12-10(13)14-11(2,3)4;1-10(2,3)16-9(15)12-7-5-4-6-8(7)13-14-11;2*1-10(2,3)14-9(13)12-8-6-4-5-7(8)11;1-10(2,3)14-9(13)11-7-5-4-6-8(7)12;1-2/h6,8-9,12,18-19,28H,7,10-11,13H2,1-5H3,(H,29,31)(H,30,36);3,5,7,9,14,16,24H,4,6,8,10,23H2,1-2H3,(H,25,26);3-6,19H,7H2,1-2H3;8-9H,5-7H2,1-4H3,(H,12,13);7-8H,4-6H2,1-3H3,(H,12,15);2*7-8H,4-6,11H2,1-3H3,(H,12,13);7-8,12H,4-6H2,1-3H3,(H,11,13);2H,1H3/t18-,19+;14-,16+;;8-,9-;3*7-,8+;7-,8-;/m01.11001./s1
InChIKeyGATXOWZWBNLTMO-FFLWQWIWSA-N
MW2466.08 g/mol
LogP17.02
Rot. Bonds17

About 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol

8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol (PubChem CID 158199711) has the molecular formula C115H171BrCl3N29O20 and a molecular weight of 2466.08 g/mol. Its IUPAC name is 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol.

Molecular Properties

Compound Name8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol
PubChem CID158199711
Molecular FormulaC115H171BrCl3N29O20
Molecular Weight2466.08 g/mol
Exact Mass2462.15
IUPAC Name8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N=[N+]=[N-].CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1O.CO.C[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N[C@H]2CCC[C@H]2N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C26H32ClN7O4.C21H24ClN7O2.C16H13BrClN5O2.C11H21NO2.C10H18N4O2.2C10H20N2O2.C10H19NO3.CH4O/c1-26(2,3)38-24(36)30-19-11-7-10-18(19)29-23-31-21-20(32(23)4)22(35)34(25(37)33(21)5)13-14-12-15-16(27)8-6-9-17(15)28-14;1-27-17-18(26-20(27)25-16-8-4-6-14(16)23)28(2)21(31)29(19(17)30)10-11-9-12-13(22)5-3-7-15(12)24-11;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-6-9-10(18)4-3-5-11(9)19-8;1-8-6-5-7-9(8)12-10(13)14-11(2,3)4;1-10(2,3)16-9(15)12-7-5-4-6-8(7)13-14-11;2*1-10(2,3)14-9(13)12-8-6-4-5-7(8)11;1-10(2,3)14-9(13)11-7-5-4-6-8(7)12;1-2/h6,8-9,12,18-19,28H,7,10-11,13H2,1-5H3,(H,29,31)(H,30,36);3,5,7,9,14,16,24H,4,6,8,10,23H2,1-2H3,(H,25,26);3-6,19H,7H2,1-2H3;8-9H,5-7H2,1-4H3,(H,12,13);7-8H,4-6H2,1-3H3,(H,12,15);2*7-8H,4-6,11H2,1-3H3,(H,12,13);7-8,12H,4-6H2,1-3H3,(H,11,13);2H,1H3/t18-,19+;14-,16+;;8-,9-;3*7-,8+;7-,8-;/m01.11001./s1
InChIKeyGATXOWZWBNLTMO-FFLWQWIWSA-N
XLogP17.02
TPSA654.15 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds17
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002466.08
LogP ≤ 517.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol with MolForge

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Related Compounds

8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate
CID 157168598
8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate
CID 157464482
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-(1H-imidazol-5-ylamino)-3,7-dimethylpurine-2,6-dione;1-(2-trimethylsilylethoxymethyl)imidazol-2-amine
CID 157551550
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-pyrrolidin-3-ylpurine-2,6-dione
CID 157584817
dicesium;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione;hydride;methanol;oxido formate
CID 157711880
2-[[(1R,2S)-2-aminocyclopentyl]amino]-6-[(4-chloro-1H-indol-2-yl)methyl]-1,4-dimethylimidazo[4,5-b]pyridine-5,7-dione;2-[[(1R,2S)-2-azidocyclopentyl]amino]-6-[(4-chloro-1H-indol-2-yl)methyl]-1,4-dimethylimidazo[4,5-b]pyridine-5,7-dione;2-bromo-6-[(4-chloro-1H-indol-2-yl)methyl]-1,4-dimethylimidazo[4,5-b]pyridine-5,7-dione;[(1R,2R)-2-[[6-[(4-chloro-1H-indol-2-yl)methyl]-1,4-dimethyl-5,7-dioxoimidazo[4,5-b]pyridin-2-yl]amino]cyclopentyl] methanesulfonate;6-[(4-chloro-1H-indol-2-yl)methyl]-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,4-dimethylimidazo[4,5-b]pyridine-5,7-dione;ethanol;methanol;trans-(1R,2R)-2-aminocyclopentan-1-ol
CID 158995210
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
sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide
CID 159649766
2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160544523
8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene
CID 160594805
8-(1-aminopropan-2-yl)-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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160714274
8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 161012494

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol?
The IUPAC name of 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol (CID 158199711) is 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol.
What is the SMILES notation for 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol?
The canonical SMILES for 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol is CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N=[N+]=[N-].CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1O.CO.C[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N[C@H]2CCC[C@H]2N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol?
The InChIKey is GATXOWZWBNLTMO-FFLWQWIWSA-N. The full InChI is InChI=1S/C26H32ClN7O4.C21H24ClN7O2.C16H13BrClN5O2.C11H21NO2.C10H18N4O2.2C10H20N2O2.C10H19NO3.CH4O/c1-26(2,3)38-24(36)30-19-11-7-10-18(19)29-23-31-21-20(32(23)4)22(35)34(25(37)33(21)5)13-14-12-15-16(27)8-6-9-17(15)28-14;1-27-17-18(26-20(27)25-16-8-4-6-14(16)23)28(2)21(31)29(19(17)30)10-11-9-12-13(22)5-3-7-15(12)24-11;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-6-9-10(18)4-3-5-11(9)19-8;1-8-6-5-7-9(8)12-10(13)14-11(2,3)4;1-10(2,3)16-9(15)12-7-5-4-6-8(7)13-14-11;2*1-10(2,3)14-9(13)12-8-6-4-5-7(8)11;1-10(2,3)14-9(13)11-7-5-4-6-8(7)12;1-2/h6,8-9,12,18-19,28H,7,10-11,13H2,1-5H3,(H,29,31)(H,30,36);3,5,7,9,14,16,24H,4,6,8,10,23H2,1-2H3,(H,25,26);3-6,19H,7H2,1-2H3;8-9H,5-7H2,1-4H3,(H,12,13);7-8H,4-6H2,1-3H3,(H,12,15);2*7-8H,4-6,11H2,1-3H3,(H,12,13);7-8,12H,4-6H2,1-3H3,(H,11,13);2H,1H3/t18-,19+;14-,16+;;8-,9-;3*7-,8+;7-,8-;/m01.11001./s1.
What are the key properties of 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol?
8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol has a molecular weight of 2466.08 g/mol, XLogP of 17.02, 17 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,2R)-2-aminocyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;bis(tert-butyl N-[(1R,2S)-2-aminocyclopentyl]carbamate);tert-butyl N-[(1R,2S)-2-azidocyclopentyl]carbamate;tert-butyl N-[(1R,2S)-2-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,2R)-2-methylcyclopentyl]carbamate;methanol is sourced from PubChem (CID 158199711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).