1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol

C24H26ClF3N4O3 — CID 141416233

About 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol

1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol (PubChem CID 141416233) has the molecular formula C24H26ClF3N4O3 and a molecular weight of 510.94 g/mol. Its IUPAC name is 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol.

Molecular Properties

• Compound Name: 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol
• PubChem CID: 141416233
• Molecular Formula: C24H26ClF3N4O3
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol
• SMILES: CCC(O)CN1C=C2C(=NC(Oc3cccc(OC(F)(F)F)c3)N2Cc2ccc(Cl)cc2)N(C)C1
• InChI: InChI=1S/C24H26ClF3N4O3/c1-3-18(33)13-31-14-21-22(30(2)15-31)29-23(32(21)12-16-7-9-17(25)10-8-16)34-19-5-4-6-20(11-19)35-24(26,27)28/h4-11,14,18,23,33H,3,12-13,15H2,1-2H3
• InChIKey: OICPWBRVPRIWSB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 60.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol?

The IUPAC name of 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol (CID 141416233) is 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol.

What is the SMILES notation for 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol?

The canonical SMILES for 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol is CCC(O)CN1C=C2C(=NC(Oc3cccc(OC(F)(F)F)c3)N2Cc2ccc(Cl)cc2)N(C)C1.

What is the InChIKey of 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol?

The InChIKey is OICPWBRVPRIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O3/c1-3-18(33)13-31-14-21-22(30(2)15-31)29-23(32(21)12-16-7-9-17(25)10-8-16)34-19-5-4-6-20(11-19)35-24(26,27)28/h4-11,14,18,23,33H,3,12-13,15H2,1-2H3.

What are the key properties of 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol?

1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol has a molecular weight of 510.94 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2,8-dihydropurin-1-yl]butan-2-ol is sourced from PubChem (CID 141416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).