1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

C75H75Cl4F9N14O16 — CID 157053391

About 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 157053391) has the molecular formula C75H75Cl4F9N14O16 and a molecular weight of 1741.30 g/mol. Its IUPAC name is 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• PubChem CID: 157053391
• Molecular Formula: C75H75Cl4F9N14O16
• Molecular Weight: 1741.30 g/mol
• Exact Mass: 1738.41
• IUPAC Name: 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• SMILES: CCCCn1c(=O)c2c(n(C)c1=O)N=C(OCCOc1cccc(OC(F)(F)F)c1)C2.CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.ClCc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C25H25ClF3N5O5.C24H23ClF3N5O6.C20H22F3N3O5.C6H5Cl2N/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29;1-31-20-19(21(35)32(23(31)36)8-3-9-34)33(14-16-7-6-15(25)13-29-16)22(30-20)38-11-10-37-17-4-2-5-18(12-17)39-24(26,27)28;1-3-4-8-26-18(27)15-12-16(24-17(15)25(2)19(26)28)30-10-9-29-13-6-5-7-14(11-13)31-20(21,22)23;7-3-6-2-1-5(8)4-9-6/h5-9,13-14H,3-4,10-12,15H2,1-2H3;2,4-7,12-13,34H,3,8-11,14H2,1H3;5-7,11H,3-4,8-10,12H2,1-2H3;1-2,4H,3H2
• InChIKey: AALVMRIQWZDKSX-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 321.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.30
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The IUPAC name of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 157053391) is 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

What is the SMILES notation for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The canonical SMILES for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is CCCCn1c(=O)c2c(n(C)c1=O)N=C(OCCOc1cccc(OC(F)(F)F)c1)C2.CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.ClCc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1.

What is the InChIKey of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The InChIKey is AALVMRIQWZDKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O5.C24H23ClF3N5O6.C20H22F3N3O5.C6H5Cl2N/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29;1-31-20-19(21(35)32(23(31)36)8-3-9-34)33(14-16-7-6-15(25)13-29-16)22(30-20)38-11-10-37-17-4-2-5-18(12-17)39-24(26,27)28;1-3-4-8-26-18(27)15-12-16(24-17(15)25(2)19(26)28)30-10-9-29-13-6-5-7-14(11-13)31-20(21,22)23;7-3-6-2-1-5(8)4-9-6/h5-9,13-14H,3-4,10-12,15H2,1-2H3;2,4-7,12-13,34H,3,8-11,14H2,1H3;5-7,11H,3-4,8-10,12H2,1-2H3;1-2,4H,3H2.

What are the key properties of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 1741.30 g/mol, XLogP of 12.28, 31 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 157053391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).