N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide

C32H47BrN6O7 — CID 155602883

About N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide

N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide (PubChem CID 155602883) has the molecular formula C32H47BrN6O7 and a molecular weight of 707.67 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
• PubChem CID: 155602883
• Molecular Formula: C32H47BrN6O7
• Molecular Weight: 707.67 g/mol
• Exact Mass: 706.27
• IUPAC Name: N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
• SMILES: CC(C)C(=O)COCCOCCOCC(=O)NCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1
• InChI: InChI=1S/C32H47BrN6O7/c1-23(2)28(40)21-44-18-16-43-17-19-45-22-29(41)34-13-15-46-26-10-8-25(9-11-26)37-32-36-20-27(33)30(38-32)35-12-5-14-39(3)31(42)24-6-4-7-24/h8-11,20,23-24H,4-7,12-19,21-22H2,1-3H3,(H,34,41)(H2,35,36,37,38)
• InChIKey: KDBOQURSLQWDLG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 153.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The IUPAC name of N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide (CID 155602883) is N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide.

What is the SMILES notation for N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The canonical SMILES for N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide is CC(C)C(=O)COCCOCCOCC(=O)NCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1.

What is the InChIKey of N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The InChIKey is KDBOQURSLQWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BrN6O7/c1-23(2)28(40)21-44-18-16-43-17-19-45-22-29(41)34-13-15-46-26-10-8-25(9-11-26)37-32-36-20-27(33)30(38-32)35-12-5-14-39(3)31(42)24-6-4-7-24/h8-11,20,23-24H,4-7,12-19,21-22H2,1-3H3,(H,34,41)(H2,35,36,37,38).

What are the key properties of N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide has a molecular weight of 707.67 g/mol, XLogP of 3.81, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 155602883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).