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

C28H26F3N7O4 — CID 53251282

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cccnc2)n(CC)c1=O
InChIInChI=1S/C28H26F3N7O4/c1-3-11-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-6-10-32-13-19)20-14-33-35(16-20)15-18-7-5-9-21(12-18)28(29,30)31/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3
InChIKeyOUNUUGMIMOFHRK-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.93
Rot. Bonds9

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (PubChem CID 53251282) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 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 pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
PubChem CID53251282
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cccnc2)n(CC)c1=O
InChIInChI=1S/C28H26F3N7O4/c1-3-11-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-6-10-32-13-19)20-14-33-35(16-20)15-18-7-5-9-21(12-18)28(29,30)31/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3
InChIKeyOUNUUGMIMOFHRK-UHFFFAOYSA-N
XLogP3.93
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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 pyridine-3-carboxylate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (CID 53251282) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate.
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 pyridine-3-carboxylate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2cccnc2)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 pyridine-3-carboxylate?
The InChIKey is OUNUUGMIMOFHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-3-11-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-6-10-32-13-19)20-14-33-35(16-20)15-18-7-5-9-21(12-18)28(29,30)31/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 pyridine-3-carboxylate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate has a molecular weight of 581.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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 pyridine-3-carboxylate is sourced from PubChem (CID 53251282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).