7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C20H19ClF3N7O3 — CID 87588892

IUPAC7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccnc(Cl)c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN7O.C2HF3O2/c1-2-3-8-25-15-16(24-9-6-20-7-10-24)22-12-23-17(15)26(18(25)27)13-4-5-21-14(19)11-13;3-2(4,5)1(6)7/h4-5,11-12,20H,6-10H2,1H3;(H,6,7)
InChIKeyBEJVRXMONFLTMG-UHFFFAOYSA-N
MW497.87 g/mol
LogP1.70
Rot. Bonds3

About 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 87588892) has the molecular formula C20H19ClF3N7O3 and a molecular weight of 497.87 g/mol. Its IUPAC name is 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID87588892
Molecular FormulaC20H19ClF3N7O3
Molecular Weight497.87 g/mol
Exact Mass497.12
IUPAC Name7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccnc(Cl)c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN7O.C2HF3O2/c1-2-3-8-25-15-16(24-9-6-20-7-10-24)22-12-23-17(15)26(18(25)27)13-4-5-21-14(19)11-13;3-2(4,5)1(6)7/h4-5,11-12,20H,6-10H2,1H3;(H,6,7)
InChIKeyBEJVRXMONFLTMG-UHFFFAOYSA-N
XLogP1.70
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 87588892) is 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(-c2ccnc(Cl)c2)c2ncnc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is BEJVRXMONFLTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O.C2HF3O2/c1-2-3-8-25-15-16(24-9-6-20-7-10-24)22-12-23-17(15)26(18(25)27)13-4-5-21-14(19)11-13;3-2(4,5)1(6)7/h4-5,11-12,20H,6-10H2,1H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 497.87 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87588892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).