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

C24H25F3N6O3S — CID 170727480

IUPACS-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)SCC)n(CC)c1=O
InChIInChI=1S/C24H25F3N6O3S/c1-4-10-32-21(34)18-20(31(5-2)22(32)35)29-19(33(18)23(36)37-6-3)16-12-28-30(14-16)13-15-8-7-9-17(11-15)24(25,26)27/h7-9,11-12,14H,4-6,10,13H2,1-3H3
InChIKeyOMOCSXWILZGPFS-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.44
Rot. Bonds7

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

S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate (PubChem CID 170727480) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate.

Molecular Properties

Compound NameS-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
PubChem CID170727480
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC NameS-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)SCC)n(CC)c1=O
InChIInChI=1S/C24H25F3N6O3S/c1-4-10-32-21(34)18-20(31(5-2)22(32)35)29-19(33(18)23(36)37-6-3)16-12-28-30(14-16)13-15-8-7-9-17(11-15)24(25,26)27/h7-9,11-12,14H,4-6,10,13H2,1-3H3
InChIKeyOMOCSXWILZGPFS-UHFFFAOYSA-N
XLogP4.44
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate?
The IUPAC name of S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate (CID 170727480) is S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate.
What is the SMILES notation for S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate?
The canonical SMILES for S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)SCC)n(CC)c1=O.
What is the InChIKey of S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate?
The InChIKey is OMOCSXWILZGPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-4-10-32-21(34)18-20(31(5-2)22(32)35)29-19(33(18)23(36)37-6-3)16-12-28-30(14-16)13-15-8-7-9-17(11-15)24(25,26)27/h7-9,11-12,14H,4-6,10,13H2,1-3H3.
What are the key properties of S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate?
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate has a molecular weight of 534.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate is sourced from PubChem (CID 170727480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).