7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione

C40H45BrN12O4 — CID 158884106

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc3ccccc3c2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C22H24N6O2.C18H21BrN6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-11-9-23-10-12-27)14-15-7-8-16-5-3-4-6-17(16)13-15;1-22-15-14(16(26)23(2)18(22)27)25(11-12-4-3-5-13(19)10-12)17(21-15)24-8-6-20-7-9-24/h3-8,13,23H,9-12,14H2,1-2H3;3-5,10,20H,6-9,11H2,1-2H3
InChIKeyJDJXLBBYVKEXCQ-UHFFFAOYSA-N
MW837.78 g/mol
LogP1.70
Rot. Bonds6

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 158884106) has the molecular formula C40H45BrN12O4 and a molecular weight of 837.78 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
PubChem CID158884106
Molecular FormulaC40H45BrN12O4
Molecular Weight837.78 g/mol
Exact Mass836.29
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc3ccccc3c2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C22H24N6O2.C18H21BrN6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-11-9-23-10-12-27)14-15-7-8-16-5-3-4-6-17(16)13-15;1-22-15-14(16(26)23(2)18(22)27)25(11-12-4-3-5-13(19)10-12)17(21-15)24-8-6-20-7-9-24/h3-8,13,23H,9-12,14H2,1-2H3;3-5,10,20H,6-9,11H2,1-2H3
InChIKeyJDJXLBBYVKEXCQ-UHFFFAOYSA-N
XLogP1.70
TPSA154.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.78
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 22029816
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione (CID 158884106) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc3ccccc3c2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is JDJXLBBYVKEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.C18H21BrN6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-11-9-23-10-12-27)14-15-7-8-16-5-3-4-6-17(16)13-15;1-22-15-14(16(26)23(2)18(22)27)25(11-12-4-3-5-13(19)10-12)17(21-15)24-8-6-20-7-9-24/h3-8,13,23H,9-12,14H2,1-2H3;3-5,10,20H,6-9,11H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 837.78 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 158884106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).