7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C22H24F3N7O4 — CID 22029394

IUPAC7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-11-26-16-17(23-19(26)25-12-9-22-10-13-25)24(2)20(29)27(18(16)28)14-15-5-7-21-8-6-15;3-2(4,5)1(6)7/h5-8,22H,9-14H2,1-2H3;(H,6,7)
InChIKeySFRDVBXPHXEHBW-UHFFFAOYSA-N
MW507.47 g/mol
LogP0.41
Rot. Bonds4

About 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029394) has the molecular formula C22H24F3N7O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029394
Molecular FormulaC22H24F3N7O4
Molecular Weight507.47 g/mol
Exact Mass507.18
IUPAC Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-11-26-16-17(23-19(26)25-12-9-22-10-13-25)24(2)20(29)27(18(16)28)14-15-5-7-21-8-6-15;3-2(4,5)1(6)7/h5-8,22H,9-14H2,1-2H3;(H,6,7)
InChIKeySFRDVBXPHXEHBW-UHFFFAOYSA-N
XLogP0.41
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029394) is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is SFRDVBXPHXEHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-11-26-16-17(23-19(26)25-12-9-22-10-13-25)24(2)20(29)27(18(16)28)14-15-5-7-21-8-6-15;3-2(4,5)1(6)7/h5-8,22H,9-14H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-4-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).