7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

C21H24N8O — CID 146275589

IUPAC7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIInChI=1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)
InChIKeyQHQYJOFNJZOTQM-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.39
Rot. Bonds3

About 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (PubChem CID 146275589) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
PubChem CID146275589
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIInChI=1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)
InChIKeyQHQYJOFNJZOTQM-UHFFFAOYSA-N
XLogP2.39
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The IUPAC name of 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (CID 146275589) is 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one.
What is the SMILES notation for 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The canonical SMILES for 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
The InChIKey is QHQYJOFNJZOTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26).
What are the key properties of 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one?
7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one has a molecular weight of 404.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one is sourced from PubChem (CID 146275589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).