[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate

C30H26F6N6O4 — CID 53251283

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cccc(C(F)(F)F)c2)n(CC)c1=O
InChIInChI=1S/C30H26F6N6O4/c1-3-11-41-26(43)23-25(40(4-2)28(41)45)38-24(42(23)17-46-27(44)19-8-6-10-22(13-19)30(34,35)36)20-14-37-39(16-20)15-18-7-5-9-21(12-18)29(31,32)33/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3
InChIKeyJJVHNMWWWMKHSX-UHFFFAOYSA-N
MW648.56 g/mol
LogP5.55
Rot. Bonds9

About [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 53251283) has the molecular formula C30H26F6N6O4 and a molecular weight of 648.56 g/mol. Its IUPAC name is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate
PubChem CID53251283
Molecular FormulaC30H26F6N6O4
Molecular Weight648.56 g/mol
Exact Mass648.19
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cccc(C(F)(F)F)c2)n(CC)c1=O
InChIInChI=1S/C30H26F6N6O4/c1-3-11-41-26(43)23-25(40(4-2)28(41)45)38-24(42(23)17-46-27(44)19-8-6-10-22(13-19)30(34,35)36)20-14-37-39(16-20)15-18-7-5-9-21(12-18)29(31,32)33/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3
InChIKeyJJVHNMWWWMKHSX-UHFFFAOYSA-N
XLogP5.55
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate (CID 53251283) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cccc(C(F)(F)F)c2)n(CC)c1=O.
What is the InChIKey of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is JJVHNMWWWMKHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N6O4/c1-3-11-41-26(43)23-25(40(4-2)28(41)45)38-24(42(23)17-46-27(44)19-8-6-10-22(13-19)30(34,35)36)20-14-37-39(16-20)15-18-7-5-9-21(12-18)29(31,32)33/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3.
What are the key properties of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 648.56 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 53251283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).