7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H20ClF3N4O5 — CID 90402886

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClF3N4O5/c1-30-20-19(21(34)32(23(30)35)15-9-16(33)10-15)31(12-13-5-7-14(25)8-6-13)22(29-20)36-17-3-2-4-18(11-17)37-24(26,27)28/h2-8,11,15-16,33H,9-10,12H2,1H3
InChIKeyBPXAYTGEULJMDH-UHFFFAOYSA-N
MW536.89 g/mol
LogP3.99
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402886) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402886
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClF3N4O5/c1-30-20-19(21(34)32(23(30)35)15-9-16(33)10-15)31(12-13-5-7-14(25)8-6-13)22(29-20)36-17-3-2-4-18(11-17)37-24(26,27)28/h2-8,11,15-16,33H,9-10,12H2,1H3
InChIKeyBPXAYTGEULJMDH-UHFFFAOYSA-N
XLogP3.99
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402886) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is BPXAYTGEULJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-30-20-19(21(34)32(23(30)35)15-9-16(33)10-15)31(12-13-5-7-14(25)8-6-13)22(29-20)36-17-3-2-4-18(11-17)37-24(26,27)28/h2-8,11,15-16,33H,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 536.89 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).