9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one

C23H30BrN7O — CID 178100186

IUPAC9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one
SMILESCCNc1ncc2c(n1)n(Cc1ccc(Br)cc1)c(=O)n2CCCN1CC2CC1CN2C
InChIInChI=1S/C23H30BrN7O/c1-3-25-22-26-12-20-21(27-22)31(13-16-5-7-17(24)8-6-16)23(32)30(20)10-4-9-29-15-18-11-19(29)14-28(18)2/h5-8,12,18-19H,3-4,9-11,13-15H2,1-2H3,(H,25,26,27)
InChIKeyLILTUUPWUIWYRG-UHFFFAOYSA-N
MW500.45 g/mol
LogP2.61
Rot. Bonds8

About 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one

9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one (PubChem CID 178100186) has the molecular formula C23H30BrN7O and a molecular weight of 500.45 g/mol. Its IUPAC name is 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one.

Molecular Properties

Compound Name9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one
PubChem CID178100186
Molecular FormulaC23H30BrN7O
Molecular Weight500.45 g/mol
Exact Mass499.17
IUPAC Name9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one
SMILESCCNc1ncc2c(n1)n(Cc1ccc(Br)cc1)c(=O)n2CCCN1CC2CC1CN2C
InChIInChI=1S/C23H30BrN7O/c1-3-25-22-26-12-20-21(27-22)31(13-16-5-7-17(24)8-6-16)23(32)30(20)10-4-9-29-15-18-11-19(29)14-28(18)2/h5-8,12,18-19H,3-4,9-11,13-15H2,1-2H3,(H,25,26,27)
InChIKeyLILTUUPWUIWYRG-UHFFFAOYSA-N
XLogP2.61
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one?
The IUPAC name of 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one (CID 178100186) is 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one.
What is the SMILES notation for 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one?
The canonical SMILES for 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one is CCNc1ncc2c(n1)n(Cc1ccc(Br)cc1)c(=O)n2CCCN1CC2CC1CN2C.
What is the InChIKey of 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one?
The InChIKey is LILTUUPWUIWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7O/c1-3-25-22-26-12-20-21(27-22)31(13-16-5-7-17(24)8-6-16)23(32)30(20)10-4-9-29-15-18-11-19(29)14-28(18)2/h5-8,12,18-19H,3-4,9-11,13-15H2,1-2H3,(H,25,26,27).
What are the key properties of 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one?
9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one has a molecular weight of 500.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one is sourced from PubChem (CID 178100186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).