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

C24H24ClF3N6O3 — CID 56947549

IUPAC[2-chloro-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(Cl)nc21
InChIInChI=1S/C24H24ClF3N6O3/c1-3-6-18(35)37-14-34-20(30-19-21(34)31-23(25)33(9-4-2)22(19)36)16-11-29-32(13-16)12-15-7-5-8-17(10-15)24(26,27)28/h5,7-8,10-11,13H,3-4,6,9,12,14H2,1-2H3
InChIKeyDJOWITFIKSTGKW-UHFFFAOYSA-N
MW536.94 g/mol
LogP4.89
Rot. Bonds9

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

[2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (PubChem CID 56947549) has the molecular formula C24H24ClF3N6O3 and a molecular weight of 536.94 g/mol. Its IUPAC name is [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate.

Molecular Properties

Compound Name[2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate
PubChem CID56947549
Molecular FormulaC24H24ClF3N6O3
Molecular Weight536.94 g/mol
Exact Mass536.16
IUPAC Name[2-chloro-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(Cl)nc21
InChIInChI=1S/C24H24ClF3N6O3/c1-3-6-18(35)37-14-34-20(30-19-21(34)31-23(25)33(9-4-2)22(19)36)16-11-29-32(13-16)12-15-7-5-8-17(10-15)24(26,27)28/h5,7-8,10-11,13H,3-4,6,9,12,14H2,1-2H3
InChIKeyDJOWITFIKSTGKW-UHFFFAOYSA-N
XLogP4.89
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The IUPAC name of [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (CID 56947549) is [2-chloro-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-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The canonical SMILES for [2-chloro-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(Cl)nc21.
What is the InChIKey of [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The InChIKey is DJOWITFIKSTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O3/c1-3-6-18(35)37-14-34-20(30-19-21(34)31-23(25)33(9-4-2)22(19)36)16-11-29-32(13-16)12-15-7-5-8-17(10-15)24(26,27)28/h5,7-8,10-11,13H,3-4,6,9,12,14H2,1-2H3.
What are the key properties of [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
[2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate has a molecular weight of 536.94 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate is sourced from PubChem (CID 56947549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).