[(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C57H72Cl3N21O7 — CID 167569240

IUPAC[(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
SMILESCOc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(ncn4C)n3)c2)cc(C)c1C.Cn1cnc2nc(Cl)nc(Cl)c21.Cn1cnc2nc(Cl)nc(N3CCC[C@H]3CO)c21.OC[C@@H]1CCCN1
InChIInChI=1S/C23H28N8O2.C12H15N3O3.C11H14ClN5O.C6H4Cl2N4.C5H11NO/c1-14-8-17(9-18(33-4)15(14)2)30-10-19(24-13-30)26-23-27-21-20(29(3)12-25-21)22(28-23)31-7-5-6-16(31)11-32;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-16-6-13-9-8(16)10(15-11(12)14-9)17-4-2-3-7(17)5-18;1-12-2-9-5-3(12)4(7)10-6(8)11-5;7-4-5-2-1-3-6-5/h8-10,12-13,16,32H,5-7,11H2,1-4H3,(H,26,27,28);4-7H,13H2,1-3H3;6-7,18H,2-5H2,1H3;2H,1H3;5-7H,1-4H2/t16-;;7-;;5-/m0.0.0/s1
InChIKeyFRLJSUQOBCZKIV-FGFUXEOCSA-N
MW1269.70 g/mol
LogP6.74
Rot. Bonds13

About [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

[(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167569240) has the molecular formula C57H72Cl3N21O7 and a molecular weight of 1269.70 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
PubChem CID167569240
Molecular FormulaC57H72Cl3N21O7
Molecular Weight1269.70 g/mol
Exact Mass1267.50
IUPAC Name[(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
SMILESCOc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(ncn4C)n3)c2)cc(C)c1C.Cn1cnc2nc(Cl)nc(Cl)c21.Cn1cnc2nc(Cl)nc(N3CCC[C@H]3CO)c21.OC[C@@H]1CCCN1
InChIInChI=1S/C23H28N8O2.C12H15N3O3.C11H14ClN5O.C6H4Cl2N4.C5H11NO/c1-14-8-17(9-18(33-4)15(14)2)30-10-19(24-13-30)26-23-27-21-20(29(3)12-25-21)22(28-23)31-7-5-6-16(31)11-32;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-16-6-13-9-8(16)10(15-11(12)14-9)17-4-2-3-7(17)5-18;1-12-2-9-5-3(12)4(7)10-6(8)11-5;7-4-5-2-1-3-6-5/h8-10,12-13,16,32H,5-7,11H2,1-4H3,(H,26,27,28);4-7H,13H2,1-3H3;6-7,18H,2-5H2,1H3;2H,1H3;5-7H,1-4H2/t16-;;7-;;5-/m0.0.0/s1
InChIKeyFRLJSUQOBCZKIV-FGFUXEOCSA-N
XLogP6.74
TPSA320.61 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.70
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine with MolForge

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Related Compounds

6-chloro-1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methylpyrazolo[5,4-d]pyrimidine;6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine;cyclobutanol;1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;4,6-dichloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine;3,3-difluoroazetidine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
CID 167559161
[(2S)-1-[2-chloro-7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;2,4-dichloro-7-(trifluoromethyl)quinazoline;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167590701
tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167590725
[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
CID 167660171
2-chloro-4-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-4-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;trifluoromethylcyclopentane;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167666835
2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;2,4-dichloro-7-(trifluoromethyl)quinazoline;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167702552
tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167709688
[(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 142498290
[(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498305
[(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498607
2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine;4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methoxyimidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethylphenol;4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-3-methoxyphenol;4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]-3-methoxyphenol;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoro-2-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-amine
CID 159228668
[2-(2-chloro-6-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyridin-7-yl]methanol;2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrazin-3-amine;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-fluoro-2-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-amine;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-amine
CID 161774204

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
The IUPAC name of [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167569240) is [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.
What is the SMILES notation for [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
The canonical SMILES for [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(ncn4C)n3)c2)cc(C)c1C.Cn1cnc2nc(Cl)nc(Cl)c21.Cn1cnc2nc(Cl)nc(N3CCC[C@H]3CO)c21.OC[C@@H]1CCCN1.
What is the InChIKey of [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
The InChIKey is FRLJSUQOBCZKIV-FGFUXEOCSA-N. The full InChI is InChI=1S/C23H28N8O2.C12H15N3O3.C11H14ClN5O.C6H4Cl2N4.C5H11NO/c1-14-8-17(9-18(33-4)15(14)2)30-10-19(24-13-30)26-23-27-21-20(29(3)12-25-21)22(28-23)31-7-5-6-16(31)11-32;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-16-6-13-9-8(16)10(15-11(12)14-9)17-4-2-3-7(17)5-18;1-12-2-9-5-3(12)4(7)10-6(8)11-5;7-4-5-2-1-3-6-5/h8-10,12-13,16,32H,5-7,11H2,1-4H3,(H,26,27,28);4-7H,13H2,1-3H3;6-7,18H,2-5H2,1H3;2H,1H3;5-7H,1-4H2/t16-;;7-;;5-/m0.0.0/s1.
What are the key properties of [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?
[(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1269.70 g/mol, XLogP of 6.74, 13 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-7-methylpurin-6-yl)pyrrolidin-2-yl]methanol;2,6-dichloro-7-methylpurine;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-methylpurin-6-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167569240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).