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

C26H29F3N6O4 — CID 15986926

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C26H29F3N6O4/c1-4-8-20(36)39-16-35-21-23(33(6-3)25(38)34(11-5-2)24(21)37)31-22(35)18-13-30-32(15-18)14-17-9-7-10-19(12-17)26(27,28)29/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3
InChIKeyHDDLZCZWUNKVCD-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.02
Rot. Bonds10

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate (PubChem CID 15986926) 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 butanoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate
PubChem CID15986926
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 butanoate
SMILESCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C26H29F3N6O4/c1-4-8-20(36)39-16-35-21-23(33(6-3)25(38)34(11-5-2)24(21)37)31-22(35)18-13-30-32(15-18)14-17-9-7-10-19(12-17)26(27,28)29/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3
InChIKeyHDDLZCZWUNKVCD-UHFFFAOYSA-N
XLogP4.02
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 66894241
CID 1289753
CID 1289753
CID 9821879
CID 9821879
CID 9870396
CID 9870396
CID 9890439
CID 9890439
CID 10150517
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CID 10158974
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CID 10308937

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 butanoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate (CID 15986926) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate.
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 butanoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate is CCCC(=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 butanoate?
The InChIKey is HDDLZCZWUNKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-4-8-20(36)39-16-35-21-23(33(6-3)25(38)34(11-5-2)24(21)37)31-22(35)18-13-30-32(15-18)14-17-9-7-10-19(12-17)26(27,28)29/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3.
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 butanoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate has a molecular weight of 546.55 g/mol, XLogP of 4.02, 10 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 butanoate is sourced from PubChem (CID 15986926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).