2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid

C25H33BrN6O6 — CID 155602873

About 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid

2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 155602873) has the molecular formula C25H33BrN6O6 and a molecular weight of 593.48 g/mol. Its IUPAC name is 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid
• PubChem CID: 155602873
• Molecular Formula: C25H33BrN6O6
• Molecular Weight: 593.48 g/mol
• Exact Mass: 592.16
• IUPAC Name: 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid
• SMILES: CN(CCCNc1nc(Nc2ccc(OCCNC(=O)COCC(=O)O)cc2)ncc1Br)C(=O)C1CCC1
• InChI: InChI=1S/C25H33BrN6O6/c1-32(24(36)17-4-2-5-17)12-3-10-28-23-20(26)14-29-25(31-23)30-18-6-8-19(9-7-18)38-13-11-27-21(33)15-37-16-22(34)35/h6-9,14,17H,2-5,10-13,15-16H2,1H3,(H,27,33)(H,34,35)(H2,28,29,30,31)
• InChIKey: OTMZJYHFRJCMFA-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 155.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid (CID 155602873) is 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid is CN(CCCNc1nc(Nc2ccc(OCCNC(=O)COCC(=O)O)cc2)ncc1Br)C(=O)C1CCC1.

What is the InChIKey of 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid?

The InChIKey is OTMZJYHFRJCMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN6O6/c1-32(24(36)17-4-2-5-17)12-3-10-28-23-20(26)14-29-25(31-23)30-18-6-8-19(9-7-18)38-13-11-27-21(33)15-37-16-22(34)35/h6-9,14,17H,2-5,10-13,15-16H2,1H3,(H,27,33)(H,34,35)(H2,28,29,30,31).

What are the key properties of 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid?

2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 593.48 g/mol, XLogP of 2.64, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 155602873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).