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

C27H31F3N6O4 — CID 66820489

IUPAC2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
SMILESCCCC(=O)OCCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C27H31F3N6O4/c1-4-8-21(37)40-13-12-35-22-24(34(6-3)26(39)36(11-5-2)25(22)38)32-23(35)19-15-31-33(17-19)16-18-9-7-10-20(14-18)27(28,29)30/h7,9-10,14-15,17H,4-6,8,11-13,16H2,1-3H3
InChIKeyQKUKGCKLPPOLQY-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.06
Rot. Bonds11

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

2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate (PubChem CID 66820489) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
PubChem CID66820489
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
SMILESCCCC(=O)OCCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C27H31F3N6O4/c1-4-8-21(37)40-13-12-35-22-24(34(6-3)26(39)36(11-5-2)25(22)38)32-23(35)19-15-31-33(17-19)16-18-9-7-10-20(14-18)27(28,29)30/h7,9-10,14-15,17H,4-6,8,11-13,16H2,1-3H3
InChIKeyQKUKGCKLPPOLQY-UHFFFAOYSA-N
XLogP4.06
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate (CID 66820489) is 2-[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 2-[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 2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate is CCCC(=O)OCCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
What is the InChIKey of 2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate?
The InChIKey is QKUKGCKLPPOLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-4-8-21(37)40-13-12-35-22-24(34(6-3)26(39)36(11-5-2)25(22)38)32-23(35)19-15-31-33(17-19)16-18-9-7-10-20(14-18)27(28,29)30/h7,9-10,14-15,17H,4-6,8,11-13,16H2,1-3H3.
What are the key properties of 2-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate?
2-[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 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 66820489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).