9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C106H107F3N28O5 — CID 160673415

IUPAC9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C(C)C)cn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)n(C)n3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(N)=O)n(C)n3)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)nn1C
InChIInChI=1S/C28H30N6O.C26H24F3N7O.C26H26N8O2.C26H27N7O/c1-18(2)22-8-6-7-9-23(22)26-29-14-25-27(31-26)34(28(35)32(25)5)15-20-10-12-21(13-11-20)24-16-33(17-30-24)19(3)4;1-15(2)18-7-5-6-8-19(18)22-30-13-20-23(31-22)36(25(37)34(20)3)14-16-9-11-17(12-10-16)21-32-24(26(27,28)29)35(4)33-21;1-15(2)18-7-5-6-8-19(18)23-28-13-20-24(30-23)34(26(36)32(20)3)14-16-9-11-17(12-10-16)22-29-25(21(27)35)33(4)31-22;1-16(2)20-8-6-7-9-21(20)24-27-14-22-25(29-24)33(26(34)31(22)4)15-18-10-12-19(13-11-18)23-28-17(3)32(5)30-23/h6-14,16-19H,15H2,1-5H3;5-13,15H,14H2,1-4H3;5-13,15H,14H2,1-4H3,(H2,27,35);6-14,16H,15H2,1-5H3
InChIKeyRNFMNRCZWNKJGJ-UHFFFAOYSA-N
MW1910.21 g/mol
LogP17.13
Rot. Bonds22

About 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 160673415) has the molecular formula C106H107F3N28O5 and a molecular weight of 1910.21 g/mol. Its IUPAC name is 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID160673415
Molecular FormulaC106H107F3N28O5
Molecular Weight1910.21 g/mol
Exact Mass1908.89
IUPAC Name9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C(C)C)cn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)n(C)n3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(N)=O)n(C)n3)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)nn1C
InChIInChI=1S/C28H30N6O.C26H24F3N7O.C26H26N8O2.C26H27N7O/c1-18(2)22-8-6-7-9-23(22)26-29-14-25-27(31-26)34(28(35)32(25)5)15-20-10-12-21(13-11-20)24-16-33(17-30-24)19(3)4;1-15(2)18-7-5-6-8-19(18)22-30-13-20-23(31-22)36(25(37)34(20)3)14-16-9-11-17(12-10-16)21-32-24(26(27,28)29)35(4)33-21;1-15(2)18-7-5-6-8-19(18)23-28-13-20-24(30-23)34(26(36)32(20)3)14-16-9-11-17(12-10-16)22-29-25(21(27)35)33(4)31-22;1-16(2)20-8-6-7-9-21(20)24-27-14-22-25(29-24)33(26(34)31(22)4)15-18-10-12-19(13-11-18)23-28-17(3)32(5)30-23/h6-14,16-19H,15H2,1-5H3;5-13,15H,14H2,1-4H3;5-13,15H,14H2,1-4H3,(H2,27,35);6-14,16H,15H2,1-5H3
InChIKeyRNFMNRCZWNKJGJ-UHFFFAOYSA-N
XLogP17.13
TPSA363.88 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms142
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.21
LogP ≤ 517.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Analyze 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 160673415) is 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C(C)C)cn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)n(C)n3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(N)=O)n(C)n3)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)nn1C.
What is the InChIKey of 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is RNFMNRCZWNKJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O.C26H24F3N7O.C26H26N8O2.C26H27N7O/c1-18(2)22-8-6-7-9-23(22)26-29-14-25-27(31-26)34(28(35)32(25)5)15-20-10-12-21(13-11-20)24-16-33(17-30-24)19(3)4;1-15(2)18-7-5-6-8-19(18)22-30-13-20-23(31-22)36(25(37)34(20)3)14-16-9-11-17(12-10-16)21-32-24(26(27,28)29)35(4)33-21;1-15(2)18-7-5-6-8-19(18)23-28-13-20-24(30-23)34(26(36)32(20)3)14-16-9-11-17(12-10-16)22-29-25(21(27)35)33(4)31-22;1-16(2)20-8-6-7-9-21(20)24-27-14-22-25(29-24)33(26(34)31(22)4)15-18-10-12-19(13-11-18)23-28-17(3)32(5)30-23/h6-14,16-19H,15H2,1-5H3;5-13,15H,14H2,1-4H3;5-13,15H,14H2,1-4H3,(H2,27,35);6-14,16H,15H2,1-5H3.
What are the key properties of 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 1910.21 g/mol, XLogP of 17.13, 22 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;7-methyl-9-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 160673415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).