7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 68822227

IUPAC7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-3-5-9-21-13-14(20-10-6-17-7-11-20)18-12-19-15(13)22(8-4-2)16(21)23;3-2(4,5)1(6)7/h4,12,17H,2,6-11H2,1H3;(H,6,7)
InChIKeyINVFPPPAYPDINM-UHFFFAOYSA-N
MW426.40 g/mol
LogP0.85
Rot. Bonds4

About 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68822227) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68822227
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-3-5-9-21-13-14(20-10-6-17-7-11-20)18-12-19-15(13)22(8-4-2)16(21)23;3-2(4,5)1(6)7/h4,12,17H,2,6-11H2,1H3;(H,6,7)
InChIKeyINVFPPPAYPDINM-UHFFFAOYSA-N
XLogP0.85
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68822227) is 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid is C=CCn1c(=O)n(CC#CC)c2c(N3CCNCC3)ncnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is INVFPPPAYPDINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c1-3-5-9-21-13-14(20-10-6-17-7-11-20)18-12-19-15(13)22(8-4-2)16(21)23;3-2(4,5)1(6)7/h4,12,17H,2,6-11H2,1H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68822227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).