1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone

C12H14BrClN6O — CID 168920981

IUPAC1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(Cl)nc3c2nc(Br)n3C)CC1
InChIInChI=1S/C12H14BrClN6O/c1-7(21)19-3-5-20(6-4-19)10-8-9(16-12(14)17-10)18(2)11(13)15-8/h3-6H2,1-2H3
InChIKeyMQKZZJFBKPIBJO-UHFFFAOYSA-N
MW373.64 g/mol
LogP1.45
Rot. Bonds1

About 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone

1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone (PubChem CID 168920981) has the molecular formula C12H14BrClN6O and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone
PubChem CID168920981
Molecular FormulaC12H14BrClN6O
Molecular Weight373.64 g/mol
Exact Mass372.01
IUPAC Name1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(Cl)nc3c2nc(Br)n3C)CC1
InChIInChI=1S/C12H14BrClN6O/c1-7(21)19-3-5-20(6-4-19)10-8-9(16-12(14)17-10)18(2)11(13)15-8/h3-6H2,1-2H3
InChIKeyMQKZZJFBKPIBJO-UHFFFAOYSA-N
XLogP1.45
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid
CID 174232225
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
1-[4-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 62868838
1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 55124643
tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
CID 59605825
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
CID 174631488
2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
CID 59605651
1-[4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80767278
1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 114562180
1-[4-(3,5-dichloro-6-hydrazinyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 102762358
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone (CID 168920981) is 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(Cl)nc3c2nc(Br)n3C)CC1.
What is the InChIKey of 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is MQKZZJFBKPIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN6O/c1-7(21)19-3-5-20(6-4-19)10-8-9(16-12(14)17-10)18(2)11(13)15-8/h3-6H2,1-2H3.
What are the key properties of 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone?
1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 373.64 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-bromo-2-chloro-9-methylpurin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 168920981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).