2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C80H72ClF9N14O11 — CID 160654322

About 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 160654322) has the molecular formula C80H72ClF9N14O11 and a molecular weight of 1611.98 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• PubChem CID: 160654322
• Molecular Formula: C80H72ClF9N14O11
• Molecular Weight: 1611.98 g/mol
• Exact Mass: 1610.50
• IUPAC Name: 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• SMILES: COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1.Cc1ccc(CCl)nc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1
• InChI: InChI=1S/C29H26F3N5O4.C23H20F3N3O4.C21H18F3N5O3.C7H8ClN/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19;1-28-20-19(21(30)29(22(28)31)13-14-6-8-17(32-2)9-7-14)12-16(27-20)10-15-4-3-5-18(11-15)33-23(24,25)26;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24;1-6-2-3-7(4-8)9-5-6/h4-13,15H,14,16-17H2,1-3H3;3-9,11H,10,12-13H2,1-2H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31);2-3,5H,4H2,1H3
• InChIKey: RKVOIPWOMWPGPL-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 275.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.98
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 160654322) is 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1.Cc1ccc(CCl)nc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1.

What is the InChIKey of 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The InChIKey is RKVOIPWOMWPGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4.C23H20F3N3O4.C21H18F3N5O3.C7H8ClN/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19;1-28-20-19(21(30)29(22(28)31)13-14-6-8-17(32-2)9-7-14)12-16(27-20)10-15-4-3-5-18(11-15)33-23(24,25)26;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24;1-6-2-3-7(4-8)9-5-6/h4-13,15H,14,16-17H2,1-3H3;3-9,11H,10,12-13H2,1-2H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31);2-3,5H,4H2,1H3.

What are the key properties of 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 1611.98 g/mol, XLogP of 12.36, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-5-methylpyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 160654322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).