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

C27H31F3N6O4 — CID 66820490

IUPAC1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
SMILESCCCC(=O)OC(C)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C27H31F3N6O4/c1-5-9-21(37)40-17(4)36-22-24(34(7-3)26(39)35(12-6-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-10-8-11-20(13-18)27(28,29)30/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3
InChIKeyHDDRUJWTAYFWHH-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.58
Rot. Bonds10

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

1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate (PubChem CID 66820490) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate.

Molecular Properties

Compound Name1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
PubChem CID66820490
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
SMILESCCCC(=O)OC(C)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C27H31F3N6O4/c1-5-9-21(37)40-17(4)36-22-24(34(7-3)26(39)35(12-6-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-10-8-11-20(13-18)27(28,29)30/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3
InChIKeyHDDRUJWTAYFWHH-UHFFFAOYSA-N
XLogP4.58
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate?
The IUPAC name of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate (CID 66820490) is 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate.
What is the SMILES notation for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate?
The canonical SMILES for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate is CCCC(=O)OC(C)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
What is the InChIKey of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate?
The InChIKey is HDDRUJWTAYFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-5-9-21(37)40-17(4)36-22-24(34(7-3)26(39)35(12-6-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-10-8-11-20(13-18)27(28,29)30/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3.
What are the key properties of 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate?
1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate has a molecular weight of 560.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate is sourced from PubChem (CID 66820490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).