methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate

C16H18N6O2 — CID 138700928

IUPACmethyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
SMILESCCNc1nc(N)c2ncn(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C16H18N6O2/c1-3-18-16-20-13(17)12-14(21-16)22(9-19-12)8-10-4-6-11(7-5-10)15(23)24-2/h4-7,9H,3,8H2,1-2H3,(H3,17,18,20,21)
InChIKeyFGSMBFGKXGSFNI-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.68
Rot. Bonds5

About methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate

methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate (PubChem CID 138700928) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
PubChem CID138700928
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Namemethyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
SMILESCCNc1nc(N)c2ncn(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C16H18N6O2/c1-3-18-16-20-13(17)12-14(21-16)22(9-19-12)8-10-4-6-11(7-5-10)15(23)24-2/h4-7,9H,3,8H2,1-2H3,(H3,17,18,20,21)
InChIKeyFGSMBFGKXGSFNI-UHFFFAOYSA-N
XLogP1.68
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate (CID 138700928) is methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate is CCNc1nc(N)c2ncn(Cc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate?
The InChIKey is FGSMBFGKXGSFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-3-18-16-20-13(17)12-14(21-16)22(9-19-12)8-10-4-6-11(7-5-10)15(23)24-2/h4-7,9H,3,8H2,1-2H3,(H3,17,18,20,21).
What are the key properties of methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate?
methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate has a molecular weight of 326.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 138700928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).