7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C19H21F3N6O3 — CID 68823241

IUPAC7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(Cc2ccccc2)c2c(N3CCNCC3)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O.C2HF3O2/c1-21-15-14(16(20-12-19-15)22-9-7-18-8-10-22)23(17(21)24)11-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,18H,7-11H2,1H3;(H,6,7)
InChIKeyOCORFWBTTNYRBN-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.22
Rot. Bonds3

About 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823241) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823241
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(Cc2ccccc2)c2c(N3CCNCC3)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O.C2HF3O2/c1-21-15-14(16(20-12-19-15)22-9-7-18-8-10-22)23(17(21)24)11-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,18H,7-11H2,1H3;(H,6,7)
InChIKeyOCORFWBTTNYRBN-UHFFFAOYSA-N
XLogP1.22
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823241) is 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is Cn1c(=O)n(Cc2ccccc2)c2c(N3CCNCC3)ncnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is OCORFWBTTNYRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.C2HF3O2/c1-21-15-14(16(20-12-19-15)22-9-7-18-8-10-22)23(17(21)24)11-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,18H,7-11H2,1H3;(H,6,7).
What are the key properties of 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 438.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).