2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one

C18H23N7O — CID 142878086

IUPAC2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one
SMILESCc1ccccc1N(C)c1nc2nc(N3CCNCC3)[nH]c2c(=O)n1C
InChIInChI=1S/C18H23N7O/c1-12-6-4-5-7-13(12)23(2)18-22-15-14(16(26)24(18)3)20-17(21-15)25-10-8-19-9-11-25/h4-7,19H,8-11H2,1-3H3,(H,20,21)
InChIKeyCQNCMIAYKGXADP-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.14
Rot. Bonds3

About 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one

2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one (PubChem CID 142878086) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one.

Molecular Properties

Compound Name2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one
PubChem CID142878086
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one
SMILESCc1ccccc1N(C)c1nc2nc(N3CCNCC3)[nH]c2c(=O)n1C
InChIInChI=1S/C18H23N7O/c1-12-6-4-5-7-13(12)23(2)18-22-15-14(16(26)24(18)3)20-17(21-15)25-10-8-19-9-11-25/h4-7,19H,8-11H2,1-3H3,(H,20,21)
InChIKeyCQNCMIAYKGXADP-UHFFFAOYSA-N
XLogP1.14
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
1,3-Diethyl-8-phenylxanthine
CID 1328
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447371
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855

Frequently Asked Questions

What is the IUPAC name of 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one?
The IUPAC name of 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one (CID 142878086) is 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one.
What is the SMILES notation for 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one?
The canonical SMILES for 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one is Cc1ccccc1N(C)c1nc2nc(N3CCNCC3)[nH]c2c(=O)n1C.
What is the InChIKey of 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one?
The InChIKey is CQNCMIAYKGXADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-12-6-4-5-7-13(12)23(2)18-22-15-14(16(26)24(18)3)20-17(21-15)25-10-8-19-9-11-25/h4-7,19H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one?
2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one has a molecular weight of 353.43 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-dimethylanilino)-1-methyl-8-piperazin-1-yl-7H-purin-6-one is sourced from PubChem (CID 142878086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).