6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide

C16H17BrN6O2 — CID 142296734

IUPAC6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide
SMILESCCN(C)C(=O)n1c(=O)n(Cc2ccc(Br)cc2)c2ncnc(N)c21
InChIInChI=1S/C16H17BrN6O2/c1-3-21(2)15(24)23-12-13(18)19-9-20-14(12)22(16(23)25)8-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,18,19,20)
InChIKeyDYSMOHRSWMXQEL-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.91
Rot. Bonds3

About 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide

6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide (PubChem CID 142296734) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide.

Molecular Properties

Compound Name6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide
PubChem CID142296734
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide
SMILESCCN(C)C(=O)n1c(=O)n(Cc2ccc(Br)cc2)c2ncnc(N)c21
InChIInChI=1S/C16H17BrN6O2/c1-3-21(2)15(24)23-12-13(18)19-9-20-14(12)22(16(23)25)8-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,18,19,20)
InChIKeyDYSMOHRSWMXQEL-UHFFFAOYSA-N
XLogP1.91
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide?
The IUPAC name of 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide (CID 142296734) is 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide.
What is the SMILES notation for 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide?
The canonical SMILES for 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide is CCN(C)C(=O)n1c(=O)n(Cc2ccc(Br)cc2)c2ncnc(N)c21.
What is the InChIKey of 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide?
The InChIKey is DYSMOHRSWMXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c1-3-21(2)15(24)23-12-13(18)19-9-20-14(12)22(16(23)25)8-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide?
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide has a molecular weight of 405.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide is sourced from PubChem (CID 142296734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).