7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one

C17H21N7O — CID 163348419

IUPAC7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one
SMILESCn1c(=O)n(C)c2c(N3CCN(Cc4cccnc4)CC3)ncnc21
InChIInChI=1S/C17H21N7O/c1-21-14-15(22(2)17(21)25)19-12-20-16(14)24-8-6-23(7-9-24)11-13-4-3-5-18-10-13/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyWQPPHTARHNARCP-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.38
Rot. Bonds3

About 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one

7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one (PubChem CID 163348419) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one.

Molecular Properties

Compound Name7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one
PubChem CID163348419
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one
SMILESCn1c(=O)n(C)c2c(N3CCN(Cc4cccnc4)CC3)ncnc21
InChIInChI=1S/C17H21N7O/c1-21-14-15(22(2)17(21)25)19-12-20-16(14)24-8-6-23(7-9-24)11-13-4-3-5-18-10-13/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyWQPPHTARHNARCP-UHFFFAOYSA-N
XLogP0.38
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one?
The IUPAC name of 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one (CID 163348419) is 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one.
What is the SMILES notation for 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one?
The canonical SMILES for 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one is Cn1c(=O)n(C)c2c(N3CCN(Cc4cccnc4)CC3)ncnc21.
What is the InChIKey of 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one?
The InChIKey is WQPPHTARHNARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-21-14-15(22(2)17(21)25)19-12-20-16(14)24-8-6-23(7-9-24)11-13-4-3-5-18-10-13/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one?
7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one has a molecular weight of 339.40 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one is sourced from PubChem (CID 163348419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).