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

C25H24F3N7O3 — CID 56947415

IUPAC[2-cyano-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)c(C#N)nc21
InChIInChI=1S/C25H24F3N7O3/c1-3-6-20(36)38-15-35-22(32-21-23(35)31-19(11-29)34(9-4-2)24(21)37)17-12-30-33(14-17)13-16-7-5-8-18(10-16)25(26,27)28/h5,7-8,10,12,14H,3-4,6,9,13,15H2,1-2H3
InChIKeyWTGCINVMLDRTHF-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.11
Rot. Bonds9

About [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate

[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (PubChem CID 56947415) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate.

Molecular Properties

Compound Name[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate
PubChem CID56947415
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name[2-cyano-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)c(C#N)nc21
InChIInChI=1S/C25H24F3N7O3/c1-3-6-20(36)38-15-35-22(32-21-23(35)31-19(11-29)34(9-4-2)24(21)37)17-12-30-33(14-17)13-16-7-5-8-18(10-16)25(26,27)28/h5,7-8,10,12,14H,3-4,6,9,13,15H2,1-2H3
InChIKeyWTGCINVMLDRTHF-UHFFFAOYSA-N
XLogP4.11
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The IUPAC name of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (CID 56947415) is [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate.
What is the SMILES notation for [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The canonical SMILES for [2-cyano-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)c(C#N)nc21.
What is the InChIKey of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The InChIKey is WTGCINVMLDRTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-3-6-20(36)38-15-35-22(32-21-23(35)31-19(11-29)34(9-4-2)24(21)37)17-12-30-33(14-17)13-16-7-5-8-18(10-16)25(26,27)28/h5,7-8,10,12,14H,3-4,6,9,13,15H2,1-2H3.
What are the key properties of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate has a molecular weight of 527.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate is sourced from PubChem (CID 56947415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).