(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate

C21H23F3N6O3 — CID 142670926

IUPAC(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate
SMILESCCCn1c(OC(=O)C(F)(F)F)nc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H23F3N6O3/c1-2-10-29-17(31)15-16(27-20(29)33-18(32)21(22,23)24)26-19(28-11-8-25-9-12-28)30(15)13-14-6-4-3-5-7-14/h3-7,25H,2,8-13H2,1H3
InChIKeyRPALAZMMDQCCMY-UHFFFAOYSA-N
MW464.45 g/mol
LogP1.93
Rot. Bonds6

About (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate

(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate (PubChem CID 142670926) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate
PubChem CID142670926
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate
SMILESCCCn1c(OC(=O)C(F)(F)F)nc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H23F3N6O3/c1-2-10-29-17(31)15-16(27-20(29)33-18(32)21(22,23)24)26-19(28-11-8-25-9-12-28)30(15)13-14-6-4-3-5-7-14/h3-7,25H,2,8-13H2,1H3
InChIKeyRPALAZMMDQCCMY-UHFFFAOYSA-N
XLogP1.93
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate (CID 142670926) is (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate is CCCn1c(OC(=O)C(F)(F)F)nc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is RPALAZMMDQCCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-2-10-29-17(31)15-16(27-20(29)33-18(32)21(22,23)24)26-19(28-11-8-25-9-12-28)30(15)13-14-6-4-3-5-7-14/h3-7,25H,2,8-13H2,1H3.
What are the key properties of (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate?
(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 464.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 142670926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).