methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate

C18H21BrN6O2 — CID 160822756

IUPACmethyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate
SMILESCCCCNc1nc(N)c2nc(Br)n(-c3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C18H21BrN6O2/c1-3-4-8-21-18-23-15(20)14-16(24-18)25(17(19)22-14)12-7-5-6-11(9-12)10-13(26)27-2/h5-7,9H,3-4,8,10H2,1-2H3,(H3,20,21,23,24)
InChIKeyXAGSBLXGXKKULM-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.09
Rot. Bonds7

About methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate

methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate (PubChem CID 160822756) has the molecular formula C18H21BrN6O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate
PubChem CID160822756
Molecular FormulaC18H21BrN6O2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Namemethyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate
SMILESCCCCNc1nc(N)c2nc(Br)n(-c3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C18H21BrN6O2/c1-3-4-8-21-18-23-15(20)14-16(24-18)25(17(19)22-14)12-7-5-6-11(9-12)10-13(26)27-2/h5-7,9H,3-4,8,10H2,1-2H3,(H3,20,21,23,24)
InChIKeyXAGSBLXGXKKULM-UHFFFAOYSA-N
XLogP3.09
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672
9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
CID 18332813
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
9-benzyl-2-N-butyl-8-(5-methoxy-3-pyridinyl)purine-2,6-diamine
CID 138700814
[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium
CID 71133718
9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine
CID 58291032
8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine
CID 11610524
4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
CID 163693205
8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine
CID 10216505
(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane
CID 145389881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate (CID 160822756) is methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate is CCCCNc1nc(N)c2nc(Br)n(-c3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate?
The InChIKey is XAGSBLXGXKKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O2/c1-3-4-8-21-18-23-15(20)14-16(24-18)25(17(19)22-14)12-7-5-6-11(9-12)10-13(26)27-2/h5-7,9H,3-4,8,10H2,1-2H3,(H3,20,21,23,24).
What are the key properties of methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate?
methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate has a molecular weight of 433.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate is sourced from PubChem (CID 160822756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).