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

C31H34ClF3N4O6 — CID 90443416

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H34ClF3N4O6/c1-37-27-26(28(40)38(30(37)41)15-6-18-43-25-10-2-3-16-42-25)39(20-22-11-13-23(32)14-12-22)29(36-27)44-17-5-8-21-7-4-9-24(19-21)45-31(33,34)35/h4,7,9,11-14,19,25H,2-3,5-6,8,10,15-18,20H2,1H3
InChIKeyZAIVGVLLWSIOJA-UHFFFAOYSA-N
MW651.08 g/mol
LogP5.44
Rot. Bonds13

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione (PubChem CID 90443416) has the molecular formula C31H34ClF3N4O6 and a molecular weight of 651.08 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
PubChem CID90443416
Molecular FormulaC31H34ClF3N4O6
Molecular Weight651.08 g/mol
Exact Mass650.21
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H34ClF3N4O6/c1-37-27-26(28(40)38(30(37)41)15-6-18-43-25-10-2-3-16-42-25)39(20-22-11-13-23(32)14-12-22)29(36-27)44-17-5-8-21-7-4-9-24(19-21)45-31(33,34)35/h4,7,9,11-14,19,25H,2-3,5-6,8,10,15-18,20H2,1H3
InChIKeyZAIVGVLLWSIOJA-UHFFFAOYSA-N
XLogP5.44
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.08
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione (CID 90443416) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
The InChIKey is ZAIVGVLLWSIOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N4O6/c1-37-27-26(28(40)38(30(37)41)15-6-18-43-25-10-2-3-16-42-25)39(20-22-11-13-23(32)14-12-22)29(36-27)44-17-5-8-21-7-4-9-24(19-21)45-31(33,34)35/h4,7,9,11-14,19,25H,2-3,5-6,8,10,15-18,20H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione has a molecular weight of 651.08 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione is sourced from PubChem (CID 90443416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).