3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C23H30F3N7O4 — CID 22029994

IUPAC3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCn1cccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N7O2.C2HF3O2/c1-16(2)6-11-27-17-18(23-20(27)26-12-7-22-8-13-26)24(3)21(30)28(19(17)29)15-14-25-9-4-5-10-25;3-2(4,5)1(6)7/h4-6,9-10,22H,7-8,11-15H2,1-3H3;(H,6,7)
InChIKeyOJAGLXOROBMWJF-UHFFFAOYSA-N
MW525.53 g/mol
LogP1.41
Rot. Bonds6

About 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029994) has the molecular formula C23H30F3N7O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029994
Molecular FormulaC23H30F3N7O4
Molecular Weight525.53 g/mol
Exact Mass525.23
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCn1cccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N7O2.C2HF3O2/c1-16(2)6-11-27-17-18(23-20(27)26-12-7-22-8-13-26)24(3)21(30)28(19(17)29)15-14-25-9-4-5-10-25;3-2(4,5)1(6)7/h4-6,9-10,22H,7-8,11-15H2,1-3H3;(H,6,7)
InChIKeyOJAGLXOROBMWJF-UHFFFAOYSA-N
XLogP1.41
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029994) is 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCn1cccc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is OJAGLXOROBMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2.C2HF3O2/c1-16(2)6-11-27-17-18(23-20(27)26-12-7-22-8-13-26)24(3)21(30)28(19(17)29)15-14-25-9-4-5-10-25;3-2(4,5)1(6)7/h4-6,9-10,22H,7-8,11-15H2,1-3H3;(H,6,7).
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 525.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).