2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid

C31H34N6O6 — CID 162666312

IUPAC2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H34N6O6/c1-41-25-16-20(14-22-18-35-31(33)37-28(22)32)17-26(42-2)27(25)43-13-12-34-23-10-8-21(9-11-23)29(38)36-24(30(39)40)15-19-6-4-3-5-7-19/h3-11,16-18,24,34H,12-15H2,1-2H3,(H,36,38)(H,39,40)(H4,32,33,35,37)
InChIKeyUAAMNIQSVOHUSZ-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.17
Rot. Bonds14

About 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 162666312) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID162666312
Molecular FormulaC31H34N6O6
Molecular Weight586.65 g/mol
Exact Mass586.25
IUPAC Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H34N6O6/c1-41-25-16-20(14-22-18-35-31(33)37-28(22)32)17-26(42-2)27(25)43-13-12-34-23-10-8-21(9-11-23)29(38)36-24(30(39)40)15-19-6-4-3-5-7-19/h3-11,16-18,24,34H,12-15H2,1-2H3,(H,36,38)(H,39,40)(H4,32,33,35,37)
InChIKeyUAAMNIQSVOHUSZ-UHFFFAOYSA-N
XLogP3.17
TPSA183.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid (CID 162666312) is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UAAMNIQSVOHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-41-25-16-20(14-22-18-35-31(33)37-28(22)32)17-26(42-2)27(25)43-13-12-34-23-10-8-21(9-11-23)29(38)36-24(30(39)40)15-19-6-4-3-5-7-19/h3-11,16-18,24,34H,12-15H2,1-2H3,(H,36,38)(H,39,40)(H4,32,33,35,37).
What are the key properties of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 586.65 g/mol, XLogP of 3.17, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162666312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).