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

C33H35F3N8O4 — CID 53251442

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccc(N3CCNCC3)cc2)n(CC)c1=O
InChIInChI=1S/C33H35F3N8O4/c1-3-14-43-30(45)27-29(42(4-2)32(43)47)39-28(24-18-38-41(20-24)19-22-6-5-7-25(17-22)33(34,35)36)44(27)21-48-31(46)23-8-10-26(11-9-23)40-15-12-37-13-16-40/h5-11,17-18,20,37H,3-4,12-16,19,21H2,1-2H3
InChIKeyKMLDCKWYYZQCFV-UHFFFAOYSA-N
MW664.69 g/mol
LogP3.94
Rot. Bonds10

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate (PubChem CID 53251442) has the molecular formula C33H35F3N8O4 and a molecular weight of 664.69 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 4-piperazin-1-ylbenzoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate
PubChem CID53251442
Molecular FormulaC33H35F3N8O4
Molecular Weight664.69 g/mol
Exact Mass664.27
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccc(N3CCNCC3)cc2)n(CC)c1=O
InChIInChI=1S/C33H35F3N8O4/c1-3-14-43-30(45)27-29(42(4-2)32(43)47)39-28(24-18-38-41(20-24)19-22-6-5-7-25(17-22)33(34,35)36)44(27)21-48-31(46)23-8-10-26(11-9-23)40-15-12-37-13-16-40/h5-11,17-18,20,37H,3-4,12-16,19,21H2,1-2H3
InChIKeyKMLDCKWYYZQCFV-UHFFFAOYSA-N
XLogP3.94
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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 4-piperazin-1-ylbenzoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate (CID 53251442) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate.
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 4-piperazin-1-ylbenzoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccc(N3CCNCC3)cc2)n(CC)c1=O.
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 4-piperazin-1-ylbenzoate?
The InChIKey is KMLDCKWYYZQCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O4/c1-3-14-43-30(45)27-29(42(4-2)32(43)47)39-28(24-18-38-41(20-24)19-22-6-5-7-25(17-22)33(34,35)36)44(27)21-48-31(46)23-8-10-26(11-9-23)40-15-12-37-13-16-40/h5-11,17-18,20,37H,3-4,12-16,19,21H2,1-2H3.
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 4-piperazin-1-ylbenzoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate has a molecular weight of 664.69 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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 4-piperazin-1-ylbenzoate is sourced from PubChem (CID 53251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).