7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione

C24H22ClF3N4O5 — CID 90402777

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O5/c1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28/h2,4-9,12,19,33-34H,3,10-11,13H2,1H3
InChIKeyXHXIWNOPOSJXBR-UHFFFAOYSA-N
MW538.91 g/mol
LogP2.96
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione (PubChem CID 90402777) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
PubChem CID90402777
Molecular FormulaC24H22ClF3N4O5
Molecular Weight538.91 g/mol
Exact Mass538.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O5/c1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28/h2,4-9,12,19,33-34H,3,10-11,13H2,1H3
InChIKeyXHXIWNOPOSJXBR-UHFFFAOYSA-N
XLogP2.96
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione (CID 90402777) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is XHXIWNOPOSJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28/h2,4-9,12,19,33-34H,3,10-11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 538.91 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).