7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid

C19H26F3N7O3 — CID 23070840

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.C2HF3O2/c1-5-6-9-24-13-14(21-17(24)23-10-7-18-8-11-23)20-16(19-12(2)3)22(4)15(13)25;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3,(H,19,20);(H,6,7)
InChIKeyUOPMOPZVSBHDGY-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.02
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070840) has the molecular formula C19H26F3N7O3 and a molecular weight of 457.46 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070840
Molecular FormulaC19H26F3N7O3
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.C2HF3O2/c1-5-6-9-24-13-14(21-17(24)23-10-7-18-8-11-23)20-16(19-12(2)3)22(4)15(13)25;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3,(H,19,20);(H,6,7)
InChIKeyUOPMOPZVSBHDGY-UHFFFAOYSA-N
XLogP1.02
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.02
H-Bond Donors ≤ 53
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 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid (CID 23070840) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C)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-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is UOPMOPZVSBHDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.C2HF3O2/c1-5-6-9-24-13-14(21-17(24)23-10-7-18-8-11-23)20-16(19-12(2)3)22(4)15(13)25;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3,(H,19,20);(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).