methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate

C20H17FN6O3 — CID 138700776

IUPACmethyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(-c3cncc(F)c3)nc3c(N)nc(OC)nc32)cc1
InChIInChI=1S/C20H17FN6O3/c1-29-19(28)12-5-3-11(4-6-12)10-27-17(13-7-14(21)9-23-8-13)24-15-16(22)25-20(30-2)26-18(15)27/h3-9H,10H2,1-2H3,(H2,22,25,26)
InChIKeyAFZQBESWVLQOHO-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate

methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate (PubChem CID 138700776) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate
PubChem CID138700776
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Namemethyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(-c3cncc(F)c3)nc3c(N)nc(OC)nc32)cc1
InChIInChI=1S/C20H17FN6O3/c1-29-19(28)12-5-3-11(4-6-12)10-27-17(13-7-14(21)9-23-8-13)24-15-16(22)25-20(30-2)26-18(15)27/h3-9H,10H2,1-2H3,(H2,22,25,26)
InChIKeyAFZQBESWVLQOHO-UHFFFAOYSA-N
XLogP2.45
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate (CID 138700776) is methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(-c3cncc(F)c3)nc3c(N)nc(OC)nc32)cc1.
What is the InChIKey of methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate?
The InChIKey is AFZQBESWVLQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-29-19(28)12-5-3-11(4-6-12)10-27-17(13-7-14(21)9-23-8-13)24-15-16(22)25-20(30-2)26-18(15)27/h3-9H,10H2,1-2H3,(H2,22,25,26).
What are the key properties of methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate?
methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate has a molecular weight of 408.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate is sourced from PubChem (CID 138700776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).