[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate

C24H25F3N6O3 — CID 56947550

IUPAC[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c(=O)n(CCC)cnc21
InChIInChI=1S/C24H25F3N6O3/c1-3-6-19(34)36-15-33-21(30-20-22(33)28-14-31(9-4-2)23(20)35)17-11-29-32(13-17)12-16-7-5-8-18(10-16)24(25,26)27/h5,7-8,10-11,13-14H,3-4,6,9,12,15H2,1-2H3
InChIKeyMBGWDWWGMIXDMR-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.23
Rot. Bonds9

About [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate

[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (PubChem CID 56947550) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate.

Molecular Properties

Compound Name[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate
PubChem CID56947550
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c(=O)n(CCC)cnc21
InChIInChI=1S/C24H25F3N6O3/c1-3-6-19(34)36-15-33-21(30-20-22(33)28-14-31(9-4-2)23(20)35)17-11-29-32(13-17)12-16-7-5-8-18(10-16)24(25,26)27/h5,7-8,10-11,13-14H,3-4,6,9,12,15H2,1-2H3
InChIKeyMBGWDWWGMIXDMR-UHFFFAOYSA-N
XLogP4.23
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The IUPAC name of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (CID 56947550) is [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate.
What is the SMILES notation for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The canonical SMILES for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate is CCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c(=O)n(CCC)cnc21.
What is the InChIKey of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The InChIKey is MBGWDWWGMIXDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-3-6-19(34)36-15-33-21(30-20-22(33)28-14-31(9-4-2)23(20)35)17-11-29-32(13-17)12-16-7-5-8-18(10-16)24(25,26)27/h5,7-8,10-11,13-14H,3-4,6,9,12,15H2,1-2H3.
What are the key properties of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate has a molecular weight of 502.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate is sourced from PubChem (CID 56947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).