N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide

C24H34BrN7O2 — CID 155414858

About N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide

N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (PubChem CID 155414858) has the molecular formula C24H34BrN7O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
• PubChem CID: 155414858
• Molecular Formula: C24H34BrN7O2
• Molecular Weight: 532.49 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCNC(=O)C2COC2)n1
• InChI: InChI=1S/C24H34BrN7O2/c1-3-17-13-19(32-11-9-31(2)10-12-32)5-6-21(17)29-24-28-14-20(25)22(30-24)26-7-4-8-27-23(33)18-15-34-16-18/h5-6,13-14,18H,3-4,7-12,15-16H2,1-2H3,(H,27,33)(H2,26,28,29,30)
• InChIKey: SZWYVSRYURYOEP-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?

The IUPAC name of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (CID 155414858) is N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

What is the SMILES notation for N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?

The canonical SMILES for N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCNC(=O)C2COC2)n1.

What is the InChIKey of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?

The InChIKey is SZWYVSRYURYOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN7O2/c1-3-17-13-19(32-11-9-31(2)10-12-32)5-6-21(17)29-24-28-14-20(25)22(30-24)26-7-4-8-27-23(33)18-15-34-16-18/h5-6,13-14,18H,3-4,7-12,15-16H2,1-2H3,(H,27,33)(H2,26,28,29,30).

What are the key properties of N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?

N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is sourced from PubChem (CID 155414858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).