5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide

C13H18ClN5O2 — CID 106240319

IUPAC5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide
SMILESCOc1ncnc2c1nc(C(C)Cl)n2CCCCC(N)=O
InChIInChI=1S/C13H18ClN5O2/c1-8(14)11-18-10-12(16-7-17-13(10)21-2)19(11)6-4-3-5-9(15)20/h7-8H,3-6H2,1-2H3,(H2,15,20)
InChIKeyVJGPOEBVKSZXRD-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.79
Rot. Bonds7

About 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide

5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide (PubChem CID 106240319) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide.

Molecular Properties

Compound Name5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide
PubChem CID106240319
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide
SMILESCOc1ncnc2c1nc(C(C)Cl)n2CCCCC(N)=O
InChIInChI=1S/C13H18ClN5O2/c1-8(14)11-18-10-12(16-7-17-13(10)21-2)19(11)6-4-3-5-9(15)20/h7-8H,3-6H2,1-2H3,(H2,15,20)
InChIKeyVJGPOEBVKSZXRD-UHFFFAOYSA-N
XLogP1.79
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
CID 106407091
6-methoxy-9-octylpurin-8-amine
CID 115569133
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
2-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]acetamide
CID 79293274
5-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240470
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620

Frequently Asked Questions

What is the IUPAC name of 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide?
The IUPAC name of 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide (CID 106240319) is 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide.
What is the SMILES notation for 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide?
The canonical SMILES for 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide is COc1ncnc2c1nc(C(C)Cl)n2CCCCC(N)=O.
What is the InChIKey of 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide?
The InChIKey is VJGPOEBVKSZXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-8(14)11-18-10-12(16-7-17-13(10)21-2)19(11)6-4-3-5-9(15)20/h7-8H,3-6H2,1-2H3,(H2,15,20).
What are the key properties of 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide?
5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide has a molecular weight of 311.77 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide is sourced from PubChem (CID 106240319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).