2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone

C28H33N7O — CID 44601539

IUPAC2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(NCc5ccccc5)ncnc43)CC2)c(C)c1
InChIInChI=1S/C28H33N7O/c1-20-13-21(2)24(22(3)14-20)16-33-9-11-34(12-10-33)25(36)17-35-19-32-26-27(30-18-31-28(26)35)29-15-23-7-5-4-6-8-23/h4-8,13-14,18-19H,9-12,15-17H2,1-3H3,(H,29,30,31)
InChIKeyPBJHRNPBEIJPHJ-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.71
Rot. Bonds7

About 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone

2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 44601539) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID44601539
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(NCc5ccccc5)ncnc43)CC2)c(C)c1
InChIInChI=1S/C28H33N7O/c1-20-13-21(2)24(22(3)14-20)16-33-9-11-34(12-10-33)25(36)17-35-19-32-26-27(30-18-31-28(26)35)29-15-23-7-5-4-6-8-23/h4-8,13-14,18-19H,9-12,15-17H2,1-3H3,(H,29,30,31)
InChIKeyPBJHRNPBEIJPHJ-UHFFFAOYSA-N
XLogP3.71
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone (CID 44601539) is 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(NCc5ccccc5)ncnc43)CC2)c(C)c1.
What is the InChIKey of 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is PBJHRNPBEIJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-20-13-21(2)24(22(3)14-20)16-33-9-11-34(12-10-33)25(36)17-35-19-32-26-27(30-18-31-28(26)35)29-15-23-7-5-4-6-8-23/h4-8,13-14,18-19H,9-12,15-17H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 483.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)purin-9-yl]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 44601539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).