7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C29H29ClF4N4O5 — CID 90402800

IUPAC7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF4N4O5/c1-36-26-25(27(39)37(28(36)40)12-4-14-42-24-5-2-3-13-41-24)38(17-18-6-8-20(30)9-7-18)23(35-26)16-19-15-21(10-11-22(19)31)43-29(32,33)34/h6-11,15,24H,2-5,12-14,16-17H2,1H3
InChIKeyKOFBMYGVFBDDGU-UHFFFAOYSA-N
MW625.02 g/mol
LogP5.16
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 90402800) has the molecular formula C29H29ClF4N4O5 and a molecular weight of 625.02 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
PubChem CID90402800
Molecular FormulaC29H29ClF4N4O5
Molecular Weight625.02 g/mol
Exact Mass624.18
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF4N4O5/c1-36-26-25(27(39)37(28(36)40)12-4-14-42-24-5-2-3-13-41-24)38(17-18-6-8-20(30)9-7-18)23(35-26)16-19-15-21(10-11-22(19)31)43-29(32,33)34/h6-11,15,24H,2-5,12-14,16-17H2,1H3
InChIKeyKOFBMYGVFBDDGU-UHFFFAOYSA-N
XLogP5.16
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 90402800) is 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The InChIKey is KOFBMYGVFBDDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF4N4O5/c1-36-26-25(27(39)37(28(36)40)12-4-14-42-24-5-2-3-13-41-24)38(17-18-6-8-20(30)9-7-18)23(35-26)16-19-15-21(10-11-22(19)31)43-29(32,33)34/h6-11,15,24H,2-5,12-14,16-17H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 625.02 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 90402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).