methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate

C14H14N6O2 — CID 164610127

IUPACmethyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate
SMILESCNc1nc(Nc2cccc(C(=O)OC)c2)c2[nH]cnc2n1
InChIInChI=1S/C14H14N6O2/c1-15-14-19-11-10(16-7-17-11)12(20-14)18-9-5-3-4-8(6-9)13(21)22-2/h3-7H,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyRFWNJMRJQGQOBX-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate

methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate (PubChem CID 164610127) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate
PubChem CID164610127
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Namemethyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate
SMILESCNc1nc(Nc2cccc(C(=O)OC)c2)c2[nH]cnc2n1
InChIInChI=1S/C14H14N6O2/c1-15-14-19-11-10(16-7-17-11)12(20-14)18-9-5-3-4-8(6-9)13(21)22-2/h3-7H,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyRFWNJMRJQGQOBX-UHFFFAOYSA-N
XLogP1.92
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate (CID 164610127) is methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate is CNc1nc(Nc2cccc(C(=O)OC)c2)c2[nH]cnc2n1.
What is the InChIKey of methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate?
The InChIKey is RFWNJMRJQGQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-15-14-19-11-10(16-7-17-11)12(20-14)18-9-5-3-4-8(6-9)13(21)22-2/h3-7H,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate?
methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate has a molecular weight of 298.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate is sourced from PubChem (CID 164610127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).