2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one

C17H20N6O3 — CID 168776530

IUPAC2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILES[2H]Oc1cc(C)c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cn1
InChIInChI=1S/C17H20N6O3/c1-10-7-14(24)18-8-12(10)20-16-19-9-13-15(21-16)23(17(25)22(13)2)11-3-5-26-6-4-11/h7-9,11H,3-6H2,1-2H3,(H,18,24)(H,19,20,21)/i/hD
InChIKeyDOSADYGSRDMCSO-DYCDLGHISA-N
MW357.39 g/mol
LogP1.63
Rot. Bonds4

About 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one

2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one (PubChem CID 168776530) has the molecular formula C17H20N6O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
PubChem CID168776530
Molecular FormulaC17H20N6O3
Molecular Weight357.39 g/mol
Exact Mass357.17
IUPAC Name2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILES[2H]Oc1cc(C)c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cn1
InChIInChI=1S/C17H20N6O3/c1-10-7-14(24)18-8-12(10)20-16-19-9-13-15(21-16)23(17(25)22(13)2)11-3-5-26-6-4-11/h7-9,11H,3-6H2,1-2H3,(H,18,24)(H,19,20,21)/i/hD
InChIKeyDOSADYGSRDMCSO-DYCDLGHISA-N
XLogP1.63
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
CID 156776384
7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
CID 164903224

Frequently Asked Questions

What is the IUPAC name of 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one (CID 168776530) is 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one is [2H]Oc1cc(C)c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cn1.
What is the InChIKey of 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The InChIKey is DOSADYGSRDMCSO-DYCDLGHISA-N. The full InChI is InChI=1S/C17H20N6O3/c1-10-7-14(24)18-8-12(10)20-16-19-9-13-15(21-16)23(17(25)22(13)2)11-3-5-26-6-4-11/h7-9,11H,3-6H2,1-2H3,(H,18,24)(H,19,20,21)/i/hD.
What are the key properties of 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one has a molecular weight of 357.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 168776530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).