8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C37H44Br2N12O4 — CID 159026107

IUPAC8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2Br)n(C)c1=O.Cn1c(=O)c2c(nc(N3CC[C@@H](N)C3)n2Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C19H23BrN6O2.C18H21BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25;1-22-15-14(16(26)23(2)18(22)27)25(9-11-5-3-4-6-13(11)19)17(21-15)24-8-7-12(20)10-24/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3;3-6,12H,7-10,20H2,1-2H3/t;12-/m.1/s1
InChIKeyJUHLGYABWUCRFM-MBBUEALLSA-N
MW880.65 g/mol
LogP1.95
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 159026107) has the molecular formula C37H44Br2N12O4 and a molecular weight of 880.65 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID159026107
Molecular FormulaC37H44Br2N12O4
Molecular Weight880.65 g/mol
Exact Mass878.20
IUPAC Name8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2Br)n(C)c1=O.Cn1c(=O)c2c(nc(N3CC[C@@H](N)C3)n2Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C19H23BrN6O2.C18H21BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25;1-22-15-14(16(26)23(2)18(22)27)25(9-11-5-3-4-6-13(11)19)17(21-15)24-8-7-12(20)10-24/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3;3-6,12H,7-10,20H2,1-2H3/t;12-/m.1/s1
InChIKeyJUHLGYABWUCRFM-MBBUEALLSA-N
XLogP1.95
TPSA182.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.65
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-(3-Bromobenzyl)-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 663626
7-(3-bromobenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 1288345
7-(3-bromobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986264
8-[2-(2-bromophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155520811
9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155547782
9-[(3-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155548780
6-[(2-Bromophenyl)methyl]-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 155563189
8-(benzylamino)-1-(4-bromobenzyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 657806
1-[1-[(3-Bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 662346
1-(1-(4-bromobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidine-4-carboxamide
CID 662802
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-(((4-bromophenyl)phenylmethyl)amino)ethyl)-1,3-dimethyl-
CID 100142
7-(3-bromobenzyl)-3-methyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 985996

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 159026107) is 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2Br)n(C)c1=O.Cn1c(=O)c2c(nc(N3CC[C@@H](N)C3)n2Cc2ccccc2Br)n(C)c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JUHLGYABWUCRFM-MBBUEALLSA-N. The full InChI is InChI=1S/C19H23BrN6O2.C18H21BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25;1-22-15-14(16(26)23(2)18(22)27)25(9-11-5-3-4-6-13(11)19)17(21-15)24-8-7-12(20)10-24/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3;3-6,12H,7-10,20H2,1-2H3/t;12-/m.1/s1.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 880.65 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[(3R)-3-aminopyrrolidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 159026107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).