sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C63H53Cl3F9N18NaO6 — CID 158460806

IUPACsodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCOc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.COc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.C[O-].Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.[Na+]
InChIInChI=1S/C27H25F3N6O2.C18H14ClF3N6O2.C17H11Cl2F3N6O.CH3O.Na/c1-15(2)18-7-5-6-8-19(18)22-33-24-21(25(34-22)38-4)32-26(37)36(24)13-16-9-11-17(12-10-16)23-31-20(14-35(23)3)27(28,29)30;1-27-8-11(18(20,21)22)23-13(27)10-5-3-9(4-6-10)7-28-14-12(24-17(28)29)15(30-2)26-16(19)25-14;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;1-2;/h5-12,14-15H,13H2,1-4H3,(H,32,37);3-6,8H,7H2,1-2H3,(H,24,29);2-5,7H,6H2,1H3,(H,24,29);1H3;/q;;;-1;+1
InChIKeyHFDLBXCEZLLJRA-UHFFFAOYSA-N
MW1458.57 g/mol
LogP8.51
Rot. Bonds13

About sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 158460806) has the molecular formula C63H53Cl3F9N18NaO6 and a molecular weight of 1458.57 g/mol. Its IUPAC name is sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Namesodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID158460806
Molecular FormulaC63H53Cl3F9N18NaO6
Molecular Weight1458.57 g/mol
Exact Mass1456.32
IUPAC Namesodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCOc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.COc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.C[O-].Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.[Na+]
InChIInChI=1S/C27H25F3N6O2.C18H14ClF3N6O2.C17H11Cl2F3N6O.CH3O.Na/c1-15(2)18-7-5-6-8-19(18)22-33-24-21(25(34-22)38-4)32-26(37)36(24)13-16-9-11-17(12-10-16)23-31-20(14-35(23)3)27(28,29)30;1-27-8-11(18(20,21)22)23-13(27)10-5-3-9(4-6-10)7-28-14-12(24-17(28)29)15(30-2)26-16(19)25-14;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;1-2;/h5-12,14-15H,13H2,1-4H3,(H,32,37);3-6,8H,7H2,1-2H3,(H,24,29);2-5,7H,6H2,1H3,(H,24,29);1H3;/q;;;-1;+1
InChIKeyHFDLBXCEZLLJRA-UHFFFAOYSA-N
XLogP8.51
TPSA285.69 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.57
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one with MolForge

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Related Compounds

6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139538
2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 157078040
2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine;methane
CID 159124294
2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine
CID 159515751
sodium;6-acetyl-2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methane;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 160490204
9-[[4-[1-(Difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 159907887
9-[[4-[1-(Difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 167692190

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 158460806) is sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is COc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.COc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.C[O-].Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.[Na+].
What is the InChIKey of sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is HFDLBXCEZLLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2.C18H14ClF3N6O2.C17H11Cl2F3N6O.CH3O.Na/c1-15(2)18-7-5-6-8-19(18)22-33-24-21(25(34-22)38-4)32-26(37)36(24)13-16-9-11-17(12-10-16)23-31-20(14-35(23)3)27(28,29)30;1-27-8-11(18(20,21)22)23-13(27)10-5-3-9(4-6-10)7-28-14-12(24-17(28)29)15(30-2)26-16(19)25-14;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;1-2;/h5-12,14-15H,13H2,1-4H3,(H,32,37);3-6,8H,7H2,1-2H3,(H,24,29);2-5,7H,6H2,1H3,(H,24,29);1H3;/q;;;-1;+1.
What are the key properties of sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 1458.57 g/mol, XLogP of 8.51, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanolate;6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 158460806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).