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

C30H37F3N6O4 — CID 66820661

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C30H37F3N6O4/c1-4-7-8-9-10-14-24(40)43-20-39-25-27(37(6-3)29(42)38(15-5-2)28(25)41)35-26(39)22-17-34-36(19-22)18-21-12-11-13-23(16-21)30(31,32)33/h11-13,16-17,19H,4-10,14-15,18,20H2,1-3H3
InChIKeyLNRDGUDZZGWUIM-UHFFFAOYSA-N
MW602.66 g/mol
LogP5.58
Rot. Bonds14

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate (PubChem CID 66820661) has the molecular formula C30H37F3N6O4 and a molecular weight of 602.66 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 octanoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate
PubChem CID66820661
Molecular FormulaC30H37F3N6O4
Molecular Weight602.66 g/mol
Exact Mass602.28
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C30H37F3N6O4/c1-4-7-8-9-10-14-24(40)43-20-39-25-27(37(6-3)29(42)38(15-5-2)28(25)41)35-26(39)22-17-34-36(19-22)18-21-12-11-13-23(16-21)30(31,32)33/h11-13,16-17,19H,4-10,14-15,18,20H2,1-3H3
InChIKeyLNRDGUDZZGWUIM-UHFFFAOYSA-N
XLogP5.58
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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 octanoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate (CID 66820661) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate.
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 octanoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate is CCCCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
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 octanoate?
The InChIKey is LNRDGUDZZGWUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O4/c1-4-7-8-9-10-14-24(40)43-20-39-25-27(37(6-3)29(42)38(15-5-2)28(25)41)35-26(39)22-17-34-36(19-22)18-21-12-11-13-23(16-21)30(31,32)33/h11-13,16-17,19H,4-10,14-15,18,20H2,1-3H3.
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 octanoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl octanoate has a molecular weight of 602.66 g/mol, XLogP of 5.58, 14 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 octanoate is sourced from PubChem (CID 66820661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).