methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate

C21H20N6O3 — CID 23158679

IUPACmethyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCc4ccccn4)nc32)c1
InChIInChI=1S/C21H20N6O3/c1-29-17(28)10-14-5-4-6-15(9-14)11-27-13-24-18-19(22)25-21(26-20(18)27)30-12-16-7-2-3-8-23-16/h2-9,13H,10-12H2,1H3,(H2,22,25,26)
InChIKeyAZOOBIGPIAZMJW-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.15
Rot. Bonds7

About methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate

methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate (PubChem CID 23158679) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
PubChem CID23158679
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Namemethyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCc4ccccn4)nc32)c1
InChIInChI=1S/C21H20N6O3/c1-29-17(28)10-14-5-4-6-15(9-14)11-27-13-24-18-19(22)25-21(26-20(18)27)30-12-16-7-2-3-8-23-16/h2-9,13H,10-12H2,1H3,(H2,22,25,26)
InChIKeyAZOOBIGPIAZMJW-UHFFFAOYSA-N
XLogP2.15
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate (CID 23158679) is methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate is COC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCc4ccccn4)nc32)c1.
What is the InChIKey of methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate?
The InChIKey is AZOOBIGPIAZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-29-17(28)10-14-5-4-6-15(9-14)11-27-13-24-18-19(22)25-21(26-20(18)27)30-12-16-7-2-3-8-23-16/h2-9,13H,10-12H2,1H3,(H2,22,25,26).
What are the key properties of methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate?
methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate has a molecular weight of 404.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 23158679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).