2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride

C50H46Cl2N12O8S — CID 159833598

IUPAC2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride
SMILESCO.COC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C)cn4C)cc3)c2n1.Cc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(=O)O)nc43)cc2)n1.O=S(Cl)Cl
InChIInChI=1S/C25H22N6O3.C24H20N6O3.CH4O.Cl2OS/c1-15-13-30(2)22(27-15)17-10-8-16(9-11-17)14-31-23-20(28-25(31)33)12-26-21(29-23)18-6-4-5-7-19(18)24(32)34-3;1-14-12-29(2)21(26-14)16-9-7-15(8-10-16)13-30-22-19(27-24(30)33)11-25-20(28-22)17-5-3-4-6-18(17)23(31)32;1-2;1-4(2)3/h4-13H,14H2,1-3H3,(H,28,33);3-12H,13H2,1-2H3,(H,27,33)(H,31,32);2H,1H3;
InChIKeyNNTNIAZEVURLFP-UHFFFAOYSA-N
MW1045.97 g/mol
LogP7.22
Rot. Bonds10

About 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride

2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride (PubChem CID 159833598) has the molecular formula C50H46Cl2N12O8S and a molecular weight of 1045.97 g/mol. Its IUPAC name is 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride.

Molecular Properties

Compound Name2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride
PubChem CID159833598
Molecular FormulaC50H46Cl2N12O8S
Molecular Weight1045.97 g/mol
Exact Mass1044.27
IUPAC Name2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride
SMILESCO.COC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C)cn4C)cc3)c2n1.Cc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(=O)O)nc43)cc2)n1.O=S(Cl)Cl
InChIInChI=1S/C25H22N6O3.C24H20N6O3.CH4O.Cl2OS/c1-15-13-30(2)22(27-15)17-10-8-16(9-11-17)14-31-23-20(28-25(31)33)12-26-21(29-23)18-6-4-5-7-19(18)24(32)34-3;1-14-12-29(2)21(26-14)16-9-7-15(8-10-16)13-30-22-19(27-24(30)33)11-25-20(28-22)17-5-3-4-6-18(17)23(31)32;1-2;1-4(2)3/h4-13H,14H2,1-3H3,(H,28,33);3-12H,13H2,1-2H3,(H,27,33)(H,31,32);2H,1H3;
InChIKeyNNTNIAZEVURLFP-UHFFFAOYSA-N
XLogP7.22
TPSA263.68 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.97
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride with MolForge

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Related Compounds

methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
CID 129139685
2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
CID 129139593
4-[3-[4-(Cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
CID 157443351
2-[2-(1-hydroxycyclopropyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-7H-purin-8-one;oxolane
CID 158619529
4-[3-(4-Carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
CID 158654488
Methyl 4-[6-(1-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(1-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160766864
2-[2-(1-hydroxycyclopropyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(2H-triazol-4-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167637259
2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
CID 129155282
methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
CID 129155283
2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate
CID 157075496
2-[4-[(2-Methoxy-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid;2-[4-[(7-methyl-2-propoxyimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 157620219
4-[(benzylamino)methyl]benzoic acid;4-[[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;tert-butyl N-[[4-[3-aminopropyl(1H-benzimidazol-2-ylmethyl)carbamoyl]phenyl]methyl]-N-benzylcarbamate;tert-butyl N-[[4-[1H-benzimidazol-2-ylmethyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]phenyl]methyl]-N-benzylcarbamate;tert-butyl N-[[4-[1H-benzimidazol-2-ylmethyl-[3-(pyrimidin-2-ylamino)propyl]carbamoyl]phenyl]methyl]-N-benzylcarbamate;methyl 4-[(benzylamino)methyl]benzoate;methyl 4-formylbenzoate
CID 157779797

Frequently Asked Questions

What is the IUPAC name of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride?
The IUPAC name of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride (CID 159833598) is 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride.
What is the SMILES notation for 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride?
The canonical SMILES for 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride is CO.COC(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C)cn4C)cc3)c2n1.Cc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(=O)O)nc43)cc2)n1.O=S(Cl)Cl.
What is the InChIKey of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride?
The InChIKey is NNTNIAZEVURLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3.C24H20N6O3.CH4O.Cl2OS/c1-15-13-30(2)22(27-15)17-10-8-16(9-11-17)14-31-23-20(28-25(31)33)12-26-21(29-23)18-6-4-5-7-19(18)24(32)34-3;1-14-12-29(2)21(26-14)16-9-7-15(8-10-16)13-30-22-19(27-24(30)33)11-25-20(28-22)17-5-3-4-6-18(17)23(31)32;1-2;1-4(2)3/h4-13H,14H2,1-3H3,(H,28,33);3-12H,13H2,1-2H3,(H,27,33)(H,31,32);2H,1H3;.
What are the key properties of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride?
2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride has a molecular weight of 1045.97 g/mol, XLogP of 7.22, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid;methanol;methyl 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;thionyl dichloride is sourced from PubChem (CID 159833598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).