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

C27H29F3N6O3 — CID 56947548

IUPAC[2-cyclopropyl-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(C3CC3)nc21
InChIInChI=1S/C27H29F3N6O3/c1-3-6-21(37)39-16-36-24(32-22-25(36)33-23(18-9-10-18)35(11-4-2)26(22)38)19-13-31-34(15-19)14-17-7-5-8-20(12-17)27(28,29)30/h5,7-8,12-13,15,18H,3-4,6,9-11,14,16H2,1-2H3
InChIKeySMOYEFKMYTZENY-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.11
Rot. Bonds10

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

[2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (PubChem CID 56947548) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is [2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate.

Molecular Properties

Compound Name[2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate
PubChem CID56947548
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name[2-cyclopropyl-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(C3CC3)nc21
InChIInChI=1S/C27H29F3N6O3/c1-3-6-21(37)39-16-36-24(32-22-25(36)33-23(18-9-10-18)35(11-4-2)26(22)38)19-13-31-34(15-19)14-17-7-5-8-20(12-17)27(28,29)30/h5,7-8,12-13,15,18H,3-4,6,9-11,14,16H2,1-2H3
InChIKeySMOYEFKMYTZENY-UHFFFAOYSA-N
XLogP5.11
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The IUPAC name of [2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate (CID 56947548) is [2-cyclopropyl-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-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The canonical SMILES for [2-cyclopropyl-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(C3CC3)nc21.
What is the InChIKey of [2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
The InChIKey is SMOYEFKMYTZENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-3-6-21(37)39-16-36-24(32-22-25(36)33-23(18-9-10-18)35(11-4-2)26(22)38)19-13-31-34(15-19)14-17-7-5-8-20(12-17)27(28,29)30/h5,7-8,12-13,15,18H,3-4,6,9-11,14,16H2,1-2H3.
What are the key properties of [2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate?
[2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate has a molecular weight of 542.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-9-yl]methyl butanoate is sourced from PubChem (CID 56947548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).