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

C26H29F3N6O4 — CID 66813365

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)C)n(CC)c1=O
InChIInChI=1S/C26H29F3N6O4/c1-5-10-34-23(36)20-22(33(6-2)25(34)38)31-21(35(20)15-39-24(37)16(3)4)18-12-30-32(14-18)13-17-8-7-9-19(11-17)26(27,28)29/h7-9,11-12,14,16H,5-6,10,13,15H2,1-4H3
InChIKeyBTINDLPYHTWKGG-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.88
Rot. Bonds9

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate (PubChem CID 66813365) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 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 2-methylpropanoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate
PubChem CID66813365
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)C)n(CC)c1=O
InChIInChI=1S/C26H29F3N6O4/c1-5-10-34-23(36)20-22(33(6-2)25(34)38)31-21(35(20)15-39-24(37)16(3)4)18-12-30-32(14-18)13-17-8-7-9-19(11-17)26(27,28)29/h7-9,11-12,14,16H,5-6,10,13,15H2,1-4H3
InChIKeyBTINDLPYHTWKGG-UHFFFAOYSA-N
XLogP3.88
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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 2-methylpropanoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate (CID 66813365) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate.
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 2-methylpropanoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)C(C)C)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 2-methylpropanoate?
The InChIKey is BTINDLPYHTWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-5-10-34-23(36)20-22(33(6-2)25(34)38)31-21(35(20)15-39-24(37)16(3)4)18-12-30-32(14-18)13-17-8-7-9-19(11-17)26(27,28)29/h7-9,11-12,14,16H,5-6,10,13,15H2,1-4H3.
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 2-methylpropanoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-methylpropanoate has a molecular weight of 546.55 g/mol, XLogP of 3.88, 9 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 2-methylpropanoate is sourced from PubChem (CID 66813365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).