8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid

C21H30F3N7O3 — CID 23070938

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7O.C2HF3O2/c1-5-8-12-26-15-16(22-19(26)25-11-9-10-14(20)13-25)21-18(23(4)17(15)27)24(6-2)7-3;3-2(4,5)1(6)7/h14H,6-7,9-13,20H2,1-4H3;(H,6,7)
InChIKeyKPDOOXBDOOOQGI-UHFFFAOYSA-N
MW485.51 g/mol
LogP1.56
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070938) has the molecular formula C21H30F3N7O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070938
Molecular FormulaC21H30F3N7O3
Molecular Weight485.51 g/mol
Exact Mass485.24
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7O.C2HF3O2/c1-5-8-12-26-15-16(22-19(26)25-11-9-10-14(20)13-25)21-18(23(4)17(15)27)24(6-2)7-3;3-2(4,5)1(6)7/h14H,6-7,9-13,20H2,1-4H3;(H,6,7)
InChIKeyKPDOOXBDOOOQGI-UHFFFAOYSA-N
XLogP1.56
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070938) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is KPDOOXBDOOOQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.C2HF3O2/c1-5-8-12-26-15-16(22-19(26)25-11-9-10-14(20)13-25)21-18(23(4)17(15)27)24(6-2)7-3;3-2(4,5)1(6)7/h14H,6-7,9-13,20H2,1-4H3;(H,6,7).
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 485.51 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).