N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide

C32H50BrN7O4 — CID 155077033

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

N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide (PubChem CID 155077033) has the molecular formula C32H50BrN7O4 and a molecular weight of 676.70 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
• PubChem CID: 155077033
• Molecular Formula: C32H50BrN7O4
• Molecular Weight: 676.70 g/mol
• Exact Mass: 675.31
• IUPAC Name: N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
• SMILES: CNC(C)(C)CCOC(C)(C)CC(=O)NCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1
• InChI: InChI=1S/C32H50BrN7O4/c1-31(2,34-5)15-19-44-32(3,4)21-27(41)35-17-20-43-25-13-11-24(12-14-25)38-30-37-22-26(33)28(39-30)36-16-8-18-40(6)29(42)23-9-7-10-23/h11-14,22-23,34H,7-10,15-21H2,1-6H3,(H,35,41)(H2,36,37,38,39)
• InChIKey: CECNYVUORDZVTI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.70
LogP ≤ 5	5.11
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 N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The IUPAC name of N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide (CID 155077033) is N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide.

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

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

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

The InChIKey is CECNYVUORDZVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50BrN7O4/c1-31(2,34-5)15-19-44-32(3,4)21-27(41)35-17-20-43-25-13-11-24(12-14-25)38-30-37-22-26(33)28(39-30)36-16-8-18-40(6)29(42)23-9-7-10-23/h11-14,22-23,34H,7-10,15-21H2,1-6H3,(H,35,41)(H2,36,37,38,39).

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

N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide has a molecular weight of 676.70 g/mol, XLogP of 5.11, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 155077033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).