7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C39H49BrN12O4 — CID 162234574

IUPAC7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)C1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CCN1.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H28N6O2.C18H21BrN6O2/c1-14(2)16-13-26(11-10-22-16)20-23-18-17(19(28)25(4)21(29)24(18)3)27(20)12-15-8-6-5-7-9-15;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/h5-9,14,16,22H,10-13H2,1-4H3;3-5,10,20H,6-9,11H2,1-2H3
InChIKeyZVWUMTZVLILNIL-UHFFFAOYSA-N
MW829.80 g/mol
LogP1.57
Rot. Bonds7

About 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 162234574) has the molecular formula C39H49BrN12O4 and a molecular weight of 829.80 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID162234574
Molecular FormulaC39H49BrN12O4
Molecular Weight829.80 g/mol
Exact Mass828.32
IUPAC Name7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)C1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CCN1.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H28N6O2.C18H21BrN6O2/c1-14(2)16-13-26(11-10-22-16)20-23-18-17(19(28)25(4)21(29)24(18)3)27(20)12-15-8-6-5-7-9-15;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/h5-9,14,16,22H,10-13H2,1-4H3;3-5,10,20H,6-9,11H2,1-2H3
InChIKeyZVWUMTZVLILNIL-UHFFFAOYSA-N
XLogP1.57
TPSA154.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.80
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 162234574) is 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is CC(C)C1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CCN1.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is ZVWUMTZVLILNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.C18H21BrN6O2/c1-14(2)16-13-26(11-10-22-16)20-23-18-17(19(28)25(4)21(29)24(18)3)27(20)12-15-8-6-5-7-9-15;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/h5-9,14,16,22H,10-13H2,1-4H3;3-5,10,20H,6-9,11H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 829.80 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 162234574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).