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

C51H50ClF6N9O10 — CID 158114704

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

2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158114704) has the molecular formula C51H50ClF6N9O10 and a molecular weight of 1098.45 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158114704
• Molecular Formula: C51H50ClF6N9O10
• Molecular Weight: 1098.45 g/mol
• Exact Mass: 1097.33
• IUPAC Name: 2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ccc(CCl)nc1.Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1.Cn1c2c(c(=O)n(CCC3(O)CC3)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
• InChI: InChI=1S/C25H24F3N5O5.C19H18F3N3O5.C7H8ClN/c1-15-6-7-16(29-13-15)14-33-19-20(31(2)23(35)32(21(19)34)11-10-24(36)8-9-24)30-22(33)37-17-4-3-5-18(12-17)38-25(26,27)28;1-24-15-13(16(26)25(17(24)27)8-7-18(28)5-6-18)10-14(23-15)29-11-3-2-4-12(9-11)30-19(20,21)22;1-6-2-3-7(4-8)9-5-6/h3-7,12-13,36H,8-11,14H2,1-2H3;2-4,9,28H,5-8,10H2,1H3;2-3,5H,4H2,1H3
• InChIKey: FQVXMDJHGOVCGO-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 221.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.45
LogP ≤ 5	7.41
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-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158114704) is 2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cc1ccc(CCl)nc1.Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1.Cn1c2c(c(=O)n(CCC3(O)CC3)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.

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

The InChIKey is FQVXMDJHGOVCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5.C19H18F3N3O5.C7H8ClN/c1-15-6-7-16(29-13-15)14-33-19-20(31(2)23(35)32(21(19)34)11-10-24(36)8-9-24)30-22(33)37-17-4-3-5-18(12-17)38-25(26,27)28;1-24-15-13(16(26)25(17(24)27)8-7-18(28)5-6-18)10-14(23-15)29-11-3-2-4-12(9-11)30-19(20,21)22;1-6-2-3-7(4-8)9-5-6/h3-7,12-13,36H,8-11,14H2,1-2H3;2-4,9,28H,5-8,10H2,1H3;2-3,5H,4H2,1H3.

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

2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1098.45 g/mol, XLogP of 7.41, 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-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158114704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).