2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid

C20H21F3N6O6 — CID 22029792

IUPAC2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2C(=O)O)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6O4.C2HF3O2/c1-21-14-13(15(25)22(2)18(21)28)24(12-6-4-3-5-11(12)16(26)27)17(20-14)23-9-7-19-8-10-23;3-2(4,5)1(6)7/h3-6,19H,7-10H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyAJKPJHIQIBAWTG-UHFFFAOYSA-N
MW498.42 g/mol
LogP0.16
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid

2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22029792) has the molecular formula C20H21F3N6O6 and a molecular weight of 498.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID22029792
Molecular FormulaC20H21F3N6O6
Molecular Weight498.42 g/mol
Exact Mass498.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2C(=O)O)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6O4.C2HF3O2/c1-21-14-13(15(25)22(2)18(21)28)24(12-6-4-3-5-11(12)16(26)27)17(20-14)23-9-7-19-8-10-23;3-2(4,5)1(6)7/h3-6,19H,7-10H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyAJKPJHIQIBAWTG-UHFFFAOYSA-N
XLogP0.16
TPSA151.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 22029792) is 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2C(=O)O)n(C)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AJKPJHIQIBAWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4.C2HF3O2/c1-21-14-13(15(25)22(2)18(21)28)24(12-6-4-3-5-11(12)16(26)27)17(20-14)23-9-7-19-8-10-23;3-2(4,5)1(6)7/h3-6,19H,7-10H2,1-2H3,(H,26,27);(H,6,7).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid?
2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 498.42 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).