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

C21H20FN7O2 — CID 138701013

IUPACmethyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate
SMILESCCNc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C21H20FN7O2/c1-3-25-21-27-17(23)16-19(28-21)29(18(26-16)14-8-15(22)10-24-9-14)11-12-4-6-13(7-5-12)20(30)31-2/h4-10H,3,11H2,1-2H3,(H3,23,25,27,28)
InChIKeySRWHMBJCJZWDAO-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.88
Rot. Bonds6

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

methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate (PubChem CID 138701013) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate
PubChem CID138701013
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Namemethyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate
SMILESCCNc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C21H20FN7O2/c1-3-25-21-27-17(23)16-19(28-21)29(18(26-16)14-8-15(22)10-24-9-14)11-12-4-6-13(7-5-12)20(30)31-2/h4-10H,3,11H2,1-2H3,(H3,23,25,27,28)
InChIKeySRWHMBJCJZWDAO-UHFFFAOYSA-N
XLogP2.88
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate (CID 138701013) is methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate is CCNc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate?
The InChIKey is SRWHMBJCJZWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-3-25-21-27-17(23)16-19(28-21)29(18(26-16)14-8-15(22)10-24-9-14)11-12-4-6-13(7-5-12)20(30)31-2/h4-10H,3,11H2,1-2H3,(H3,23,25,27,28).
What are the key properties of methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate?
methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate has a molecular weight of 421.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 138701013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).