[3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate

C26H30N6O5 — CID 118723813

IUPAC[3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCN(CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2COC(=O)C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C26H30N6O5/c1-26(2,3)24(34)37-16-32-20-22(31(5)25(35)29-23(20)33)28-21(32)17-9-11-18(12-10-17)36-15-14-30(4)19-8-6-7-13-27-19/h6-13H,14-16H2,1-5H3,(H,29,33,35)
InChIKeyJJTKUPZRCMWHFO-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.55
Rot. Bonds8

About [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate

[3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118723813) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID118723813
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name[3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCN(CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2COC(=O)C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C26H30N6O5/c1-26(2,3)24(34)37-16-32-20-22(31(5)25(35)29-23(20)33)28-21(32)17-9-11-18(12-10-17)36-15-14-30(4)19-8-6-7-13-27-19/h6-13H,14-16H2,1-5H3,(H,29,33,35)
InChIKeyJJTKUPZRCMWHFO-UHFFFAOYSA-N
XLogP2.55
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate (CID 118723813) is [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate is CN(CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2COC(=O)C(C)(C)C)cc1)c1ccccn1.
What is the InChIKey of [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JJTKUPZRCMWHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-26(2,3)24(34)37-16-32-20-22(31(5)25(35)29-23(20)33)28-21(32)17-9-11-18(12-10-17)36-15-14-30(4)19-8-6-7-13-27-19/h6-13H,14-16H2,1-5H3,(H,29,33,35).
What are the key properties of [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
[3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 506.56 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118723813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).