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

C49H51Cl2F6N9O10 — CID 159000367

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

2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 159000367) has the molecular formula C49H51Cl2F6N9O10 and a molecular weight of 1110.89 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride
• PubChem CID: 159000367
• Molecular Formula: C49H51Cl2F6N9O10
• Molecular Weight: 1110.89 g/mol
• Exact Mass: 1109.30
• IUPAC Name: 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride
• SMILES: CC(O)CCn1c(=O)c2c(n(C)c1=O)N=C(Oc1cccc(OC(F)(F)F)c1)C2.Cc1ccc(CCl)nc1.Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.Cl
• InChI: InChI=1S/C24H24F3N5O5.C18H18F3N3O5.C7H8ClN.ClH/c1-14-7-8-16(28-12-14)13-32-19-20(30(3)23(35)31(21(19)34)10-9-15(2)33)29-22(32)36-17-5-4-6-18(11-17)37-24(25,26)27;1-10(25)6-7-24-16(26)13-9-14(22-15(13)23(2)17(24)27)28-11-4-3-5-12(8-11)29-18(19,20)21;1-6-2-3-7(4-8)9-5-6;/h4-8,11-12,15,33H,9-10,13H2,1-3H3;3-5,8,10,25H,6-7,9H2,1-2H3;2-3,5H,4H2,1H3;1H
• InChIKey: SCQKYGNSGQCAGH-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 221.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.89
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride?

The IUPAC name of 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride (CID 159000367) is 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride.

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

The canonical SMILES for 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride is CC(O)CCn1c(=O)c2c(n(C)c1=O)N=C(Oc1cccc(OC(F)(F)F)c1)C2.Cc1ccc(CCl)nc1.Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.Cl.

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

The InChIKey is SCQKYGNSGQCAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5.C18H18F3N3O5.C7H8ClN.ClH/c1-14-7-8-16(28-12-14)13-32-19-20(30(3)23(35)31(21(19)34)10-9-15(2)33)29-22(32)36-17-5-4-6-18(11-17)37-24(25,26)27;1-10(25)6-7-24-16(26)13-9-14(22-15(13)23(2)17(24)27)28-11-4-3-5-12(8-11)29-18(19,20)21;1-6-2-3-7(4-8)9-5-6;/h4-8,11-12,15,33H,9-10,13H2,1-3H3;3-5,8,10,25H,6-7,9H2,1-2H3;2-3,5H,4H2,1H3;1H.

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

2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 1110.89 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-5-methylpyridine;1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxybutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 159000367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).