7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid

C20H21F3N8O4 — CID 23070720

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ncccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N8O2.C2HF3O2/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16;3-2(4,5)1(6)7/h5-7,19H,8-12H2,1-2H3;(H,6,7)
InChIKeyLNKHHBAKVLUNSC-UHFFFAOYSA-N
MW494.43 g/mol
LogP0.78
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070720) has the molecular formula C20H21F3N8O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070720
Molecular FormulaC20H21F3N8O4
Molecular Weight494.43 g/mol
Exact Mass494.16
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ncccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N8O2.C2HF3O2/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16;3-2(4,5)1(6)7/h5-7,19H,8-12H2,1-2H3;(H,6,7)
InChIKeyLNKHHBAKVLUNSC-UHFFFAOYSA-N
XLogP0.78
TPSA140.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid (CID 23070720) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ncccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is LNKHHBAKVLUNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2.C2HF3O2/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16;3-2(4,5)1(6)7/h5-7,19H,8-12H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 494.43 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).