2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C39H49F6N13O10 — CID 90748761

IUPAC2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O3.C17H23N7O3.2C2HF3O2/c1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;2*3-2(4,5)1(6)7/h12H,6-11H2,1-3H3,(H,19,20)(H,26,27);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);2*(H,6,7)
InChIKeyKHPJBCONSOQMNI-UHFFFAOYSA-N
MW973.89 g/mol
LogP1.74
Rot. Bonds10

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90748761) has the molecular formula C39H49F6N13O10 and a molecular weight of 973.89 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID90748761
Molecular FormulaC39H49F6N13O10
Molecular Weight973.89 g/mol
Exact Mass973.36
IUPAC Name2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O3.C17H23N7O3.2C2HF3O2/c1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;2*3-2(4,5)1(6)7/h12H,6-11H2,1-3H3,(H,19,20)(H,26,27);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);2*(H,6,7)
InChIKeyKHPJBCONSOQMNI-UHFFFAOYSA-N
XLogP1.74
TPSA297.19 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.89
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[(7-But-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 10367578
methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 11756657
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029365
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029369
7-But-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029379
7-But-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029381
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029408
3-Butyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029442
2-(7-But-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 22029570
3-Butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029585
7-But-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029662
7-But-2-ynyl-3-(2,2-difluoroethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029696

Frequently Asked Questions

What is the IUPAC name of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 90748761) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KHPJBCONSOQMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3.C17H23N7O3.2C2HF3O2/c1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;2*3-2(4,5)1(6)7/h12H,6-11H2,1-3H3,(H,19,20)(H,26,27);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);2*(H,6,7).
What are the key properties of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 973.89 g/mol, XLogP of 1.74, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90748761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).