3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid

C17H20N6O2 — CID 155061375

IUPAC3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
SMILESCn1cnc2c(N)nc(NCCc3ccc(CCC(=O)O)cc3)nc21
InChIInChI=1S/C17H20N6O2/c1-23-10-20-14-15(18)21-17(22-16(14)23)19-9-8-12-4-2-11(3-5-12)6-7-13(24)25/h2-5,10H,6-9H2,1H3,(H,24,25)(H3,18,19,21,22)
InChIKeyFEMXUBUWMSHIMR-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.62
Rot. Bonds7

About 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid

3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid (PubChem CID 155061375) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
PubChem CID155061375
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
SMILESCn1cnc2c(N)nc(NCCc3ccc(CCC(=O)O)cc3)nc21
InChIInChI=1S/C17H20N6O2/c1-23-10-20-14-15(18)21-17(22-16(14)23)19-9-8-12-4-2-11(3-5-12)6-7-13(24)25/h2-5,10H,6-9H2,1H3,(H,24,25)(H3,18,19,21,22)
InChIKeyFEMXUBUWMSHIMR-UHFFFAOYSA-N
XLogP1.62
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid (CID 155061375) is 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid is Cn1cnc2c(N)nc(NCCc3ccc(CCC(=O)O)cc3)nc21.
What is the InChIKey of 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid?
The InChIKey is FEMXUBUWMSHIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-23-10-20-14-15(18)21-17(22-16(14)23)19-9-8-12-4-2-11(3-5-12)6-7-13(24)25/h2-5,10H,6-9H2,1H3,(H,24,25)(H3,18,19,21,22).
What are the key properties of 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid?
3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid has a molecular weight of 340.39 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 155061375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).