7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one

C16H22ClN7O2 — CID 142903624

IUPAC7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(CC(O)NC)c2nc(Cl)nc(N3CCNCC3)c21
InChIInChI=1S/C16H22ClN7O2/c1-3-4-7-23-12-13(22-8-5-19-6-9-22)20-15(17)21-14(12)24(16(23)26)10-11(25)18-2/h11,18-19,25H,5-10H2,1-2H3
InChIKeyGCBFGGOOUAWFAU-UHFFFAOYSA-N
MW379.85 g/mol
LogP-0.78
Rot. Bonds5

About 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one

7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one (PubChem CID 142903624) has the molecular formula C16H22ClN7O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one.

Molecular Properties

Compound Name7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one
PubChem CID142903624
Molecular FormulaC16H22ClN7O2
Molecular Weight379.85 g/mol
Exact Mass379.15
IUPAC Name7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(CC(O)NC)c2nc(Cl)nc(N3CCNCC3)c21
InChIInChI=1S/C16H22ClN7O2/c1-3-4-7-23-12-13(22-8-5-19-6-9-22)20-15(17)21-14(12)24(16(23)26)10-11(25)18-2/h11,18-19,25H,5-10H2,1-2H3
InChIKeyGCBFGGOOUAWFAU-UHFFFAOYSA-N
XLogP-0.78
TPSA100.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one?
The IUPAC name of 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one (CID 142903624) is 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one.
What is the SMILES notation for 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one?
The canonical SMILES for 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one is CC#CCn1c(=O)n(CC(O)NC)c2nc(Cl)nc(N3CCNCC3)c21.
What is the InChIKey of 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one?
The InChIKey is GCBFGGOOUAWFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7O2/c1-3-4-7-23-12-13(22-8-5-19-6-9-22)20-15(17)21-14(12)24(16(23)26)10-11(25)18-2/h11,18-19,25H,5-10H2,1-2H3.
What are the key properties of 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one?
7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one has a molecular weight of 379.85 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one is sourced from PubChem (CID 142903624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).