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

C24H25F3N6O4 — CID 15986925

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(C)=O)n(CC)c1=O
InChIInChI=1S/C24H25F3N6O4/c1-4-9-32-22(35)19-21(31(5-2)23(32)36)29-20(33(19)14-37-15(3)34)17-11-28-30(13-17)12-16-7-6-8-18(10-16)24(25,26)27/h6-8,10-11,13H,4-5,9,12,14H2,1-3H3
InChIKeyRLQMSWUOWODXSA-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.24
Rot. Bonds8

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate (PubChem CID 15986925) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 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 acetate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate
PubChem CID15986925
Molecular FormulaC24H25F3N6O4
Molecular Weight518.50 g/mol
Exact Mass518.19
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(C)=O)n(CC)c1=O
InChIInChI=1S/C24H25F3N6O4/c1-4-9-32-22(35)19-21(31(5-2)23(32)36)29-20(33(19)14-37-15(3)34)17-11-28-30(13-17)12-16-7-6-8-18(10-16)24(25,26)27/h6-8,10-11,13H,4-5,9,12,14H2,1-3H3
InChIKeyRLQMSWUOWODXSA-UHFFFAOYSA-N
XLogP3.24
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.24
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 acetate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate (CID 15986925) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate.
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 acetate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(C)=O)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 acetate?
The InChIKey is RLQMSWUOWODXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-4-9-32-22(35)19-21(31(5-2)23(32)36)29-20(33(19)14-37-15(3)34)17-11-28-30(13-17)12-16-7-6-8-18(10-16)24(25,26)27/h6-8,10-11,13H,4-5,9,12,14H2,1-3H3.
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 acetate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl acetate has a molecular weight of 518.50 g/mol, XLogP of 3.24, 8 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 acetate is sourced from PubChem (CID 15986925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).