tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate

C27H26ClF3N4O6 — CID 90402783

IUPACtert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate
SMILESCn1c(=O)n(CCC(=O)OC(C)(C)C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N4O6/c1-26(2,3)41-20(36)12-13-34-23(37)21-22(33(4)25(34)38)32-24(35(21)15-16-8-10-17(28)11-9-16)39-18-6-5-7-19(14-18)40-27(29,30)31/h5-11,14H,12-13,15H2,1-4H3
InChIKeyCDZMNZDKKSTSJZ-UHFFFAOYSA-N
MW594.97 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate

tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate (PubChem CID 90402783) has the molecular formula C27H26ClF3N4O6 and a molecular weight of 594.97 g/mol. Its IUPAC name is tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate
PubChem CID90402783
Molecular FormulaC27H26ClF3N4O6
Molecular Weight594.97 g/mol
Exact Mass594.15
IUPAC Nametert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate
SMILESCn1c(=O)n(CCC(=O)OC(C)(C)C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N4O6/c1-26(2,3)41-20(36)12-13-34-23(37)21-22(33(4)25(34)38)32-24(35(21)15-16-8-10-17(28)11-9-16)39-18-6-5-7-19(14-18)40-27(29,30)31/h5-11,14H,12-13,15H2,1-4H3
InChIKeyCDZMNZDKKSTSJZ-UHFFFAOYSA-N
XLogP5.02
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate (CID 90402783) is tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate is Cn1c(=O)n(CCC(=O)OC(C)(C)C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate?
The InChIKey is CDZMNZDKKSTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O6/c1-26(2,3)41-20(36)12-13-34-23(37)21-22(33(4)25(34)38)32-24(35(21)15-16-8-10-17(28)11-9-16)39-18-6-5-7-19(14-18)40-27(29,30)31/h5-11,14H,12-13,15H2,1-4H3.
What are the key properties of tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate?
tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate has a molecular weight of 594.97 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]propanoate is sourced from PubChem (CID 90402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).