1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C22H22F3N7O4 — CID 22029539

IUPAC1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2-c2cccc3cccnc23)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N7O2.C2HF3O2/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-9-21-10-12-26)14-7-3-5-13-6-4-8-22-15(13)14;3-2(4,5)1(6)7/h3-8,21H,9-12H2,1-2H3;(H,6,7)
InChIKeyDHJBFMLWUWULDQ-UHFFFAOYSA-N
MW505.46 g/mol
LogP1.01
Rot. Bonds2

About 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029539) has the molecular formula C22H22F3N7O4 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029539
Molecular FormulaC22H22F3N7O4
Molecular Weight505.46 g/mol
Exact Mass505.17
IUPAC Name1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2-c2cccc3cccnc23)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N7O2.C2HF3O2/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-9-21-10-12-26)14-7-3-5-13-6-4-8-22-15(13)14;3-2(4,5)1(6)7/h3-8,21H,9-12H2,1-2H3;(H,6,7)
InChIKeyDHJBFMLWUWULDQ-UHFFFAOYSA-N
XLogP1.01
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029539) is 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2cccc3cccnc23)n(C)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is DHJBFMLWUWULDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.C2HF3O2/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-9-21-10-12-26)14-7-3-5-13-6-4-8-22-15(13)14;3-2(4,5)1(6)7/h3-8,21H,9-12H2,1-2H3;(H,6,7).
What are the key properties of 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 505.46 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).