7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione

C21H28N6O2 — CID 58890749

IUPAC7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
SMILESCC(C)[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CCN1
InChIInChI=1S/C21H28N6O2/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/h5-9,14,16,22H,10-13H2,1-4H3/t16-/m1/s1
InChIKeyRRGCXOMYSQPOSN-MRXNPFEDSA-N
MW396.50 g/mol
LogP0.92
Rot. Bonds4

About 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione

7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione (PubChem CID 58890749) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
PubChem CID58890749
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
SMILESCC(C)[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CCN1
InChIInChI=1S/C21H28N6O2/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/h5-9,14,16,22H,10-13H2,1-4H3/t16-/m1/s1
InChIKeyRRGCXOMYSQPOSN-MRXNPFEDSA-N
XLogP0.92
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione
CID 10157597
7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 58890734
7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 23083673
7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 23083655
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione (CID 58890749) is 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione is CC(C)[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CCN1.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione?
The InChIKey is RRGCXOMYSQPOSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N6O2/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/h5-9,14,16,22H,10-13H2,1-4H3/t16-/m1/s1.
What are the key properties of 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione has a molecular weight of 396.50 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 58890749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).