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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Related Compounds

9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
CID 72844074
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
CID 154878499
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199545

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).