butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate

C25H29ClN8O4 — CID 24830542

IUPACbutyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(Nc2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)C1
InChIInChI=1S/C25H29ClN8O4/c1-2-3-8-38-25(36)32-12-16(13-32)28-21-20-22(34(24(35)29-20)17-6-9-37-10-7-17)31-23(30-21)33-14-27-18-5-4-15(26)11-19(18)33/h4-5,11,14,16-17H,2-3,6-10,12-13H2,1H3,(H,29,35)(H,28,30,31)
InChIKeyQVAJKSQFPLDFLT-UHFFFAOYSA-N
MW541.01 g/mol
LogP3.50
Rot. Bonds7

About butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate

butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate (PubChem CID 24830542) has the molecular formula C25H29ClN8O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
PubChem CID24830542
Molecular FormulaC25H29ClN8O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC Namebutyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(Nc2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)C1
InChIInChI=1S/C25H29ClN8O4/c1-2-3-8-38-25(36)32-12-16(13-32)28-21-20-22(34(24(35)29-20)17-6-9-37-10-7-17)31-23(30-21)33-14-27-18-5-4-15(26)11-19(18)33/h4-5,11,14,16-17H,2-3,6-10,12-13H2,1H3,(H,29,35)(H,28,30,31)
InChIKeyQVAJKSQFPLDFLT-UHFFFAOYSA-N
XLogP3.50
TPSA132.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate?
The IUPAC name of butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate (CID 24830542) is butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate is CCCCOC(=O)N1CC(Nc2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)C1.
What is the InChIKey of butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate?
The InChIKey is QVAJKSQFPLDFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O4/c1-2-3-8-38-25(36)32-12-16(13-32)28-21-20-22(34(24(35)29-20)17-6-9-37-10-7-17)31-23(30-21)33-14-27-18-5-4-15(26)11-19(18)33/h4-5,11,14,16-17H,2-3,6-10,12-13H2,1H3,(H,29,35)(H,28,30,31).
What are the key properties of butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate?
butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate has a molecular weight of 541.01 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 24830542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).