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

C29H30ClF3N4O5S — CID 90402877

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(SCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClF3N4O5S/c1-35-25-24(26(38)36(28(35)39)13-5-15-41-23-8-2-3-14-40-23)37(17-19-9-11-21(30)12-10-19)27(34-25)43-18-20-6-4-7-22(16-20)42-29(31,32)33/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3
InChIKeyNKVJGQVCDWYPKQ-UHFFFAOYSA-N
MW639.10 g/mol
LogP5.72
Rot. Bonds11

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione (PubChem CID 90402877) has the molecular formula C29H30ClF3N4O5S and a molecular weight of 639.10 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione
PubChem CID90402877
Molecular FormulaC29H30ClF3N4O5S
Molecular Weight639.10 g/mol
Exact Mass638.16
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(SCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClF3N4O5S/c1-35-25-24(26(38)36(28(35)39)13-5-15-41-23-8-2-3-14-40-23)37(17-19-9-11-21(30)12-10-19)27(34-25)43-18-20-6-4-7-22(16-20)42-29(31,32)33/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3
InChIKeyNKVJGQVCDWYPKQ-UHFFFAOYSA-N
XLogP5.72
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.10
LogP ≤ 55.72
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-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione (CID 90402877) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(SCc1cccc(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-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione?
The InChIKey is NKVJGQVCDWYPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O5S/c1-35-25-24(26(38)36(28(35)39)13-5-15-41-23-8-2-3-14-40-23)37(17-19-9-11-21(30)12-10-19)27(34-25)43-18-20-6-4-7-22(16-20)42-29(31,32)33/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione has a molecular weight of 639.10 g/mol, XLogP of 5.72, 11 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-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 90402877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).