8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione

C22H25BrN6O3 — CID 87135768

IUPAC8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2C/C=C/Br
InChIInChI=1S/C22H25BrN6O3/c1-26-19-18(20(31)29(22(26)32)14-17(30)15-7-3-2-4-8-15)28(12-6-10-23)21(25-19)27-11-5-9-16(24)13-27/h2-4,6-8,10,16H,5,9,11-14,24H2,1H3/b10-6+
InChIKeyRJTMERYWVAHKRC-UXBLZVDNSA-N
MW501.39 g/mol
LogP1.62
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 87135768) has the molecular formula C22H25BrN6O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
PubChem CID87135768
Molecular FormulaC22H25BrN6O3
Molecular Weight501.39 g/mol
Exact Mass500.12
IUPAC Name8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2C/C=C/Br
InChIInChI=1S/C22H25BrN6O3/c1-26-19-18(20(31)29(22(26)32)14-17(30)15-7-3-2-4-8-15)28(12-6-10-23)21(25-19)27-11-5-9-16(24)13-27/h2-4,6-8,10,16H,5,9,11-14,24H2,1H3/b10-6+
InChIKeyRJTMERYWVAHKRC-UXBLZVDNSA-N
XLogP1.62
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 57499435
1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66753777
8-[(3R)-3-aminopiperidin-1-yl]-7-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 142901082
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 142881428
N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
CID 57499111
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
CID 66754298
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione (CID 87135768) is 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2C/C=C/Br.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione?
The InChIKey is RJTMERYWVAHKRC-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H25BrN6O3/c1-26-19-18(20(31)29(22(26)32)14-17(30)15-7-3-2-4-8-15)28(12-6-10-23)21(25-19)27-11-5-9-16(24)13-27/h2-4,6-8,10,16H,5,9,11-14,24H2,1H3/b10-6+.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 501.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 87135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).