methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

C17H18N4O2 — CID 67940651

IUPACmethyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cn(C)c3ncnc(N)c23)cc1
InChIInChI=1S/C17H18N4O2/c1-21-9-13(14-15(18)19-10-20-16(14)21)8-5-11-3-6-12(7-4-11)17(22)23-2/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,18,19,20)
InChIKeyMHWGJXCTTPEHBH-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.12
Rot. Bonds4

About methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate (PubChem CID 67940651) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
PubChem CID67940651
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cn(C)c3ncnc(N)c23)cc1
InChIInChI=1S/C17H18N4O2/c1-21-9-13(14-15(18)19-10-20-16(14)21)8-5-11-3-6-12(7-4-11)17(22)23-2/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,18,19,20)
InChIKeyMHWGJXCTTPEHBH-UHFFFAOYSA-N
XLogP2.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate (CID 67940651) is methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate is COC(=O)c1ccc(CCc2cn(C)c3ncnc(N)c23)cc1.
What is the InChIKey of methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The InChIKey is MHWGJXCTTPEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-21-9-13(14-15(18)19-10-20-16(14)21)8-5-11-3-6-12(7-4-11)17(22)23-2/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate is sourced from PubChem (CID 67940651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).