4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C27H37F2N7O2 — CID 155269723

About 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269723) has the molecular formula C27H37F2N7O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155269723
• Molecular Formula: C27H37F2N7O2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.30
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN1CCN(c2ccc(Nc3ncc(C(F)F)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1
• InChI: InChI=1S/C27H37F2N7O2/c1-34-11-13-35(14-12-34)20-6-7-23(21(16-20)19-4-5-19)32-27-31-17-22(25(28)29)26(33-27)30-8-2-9-36-10-3-15-38-18-24(36)37/h6-7,16-17,19,25H,2-5,8-15,18H2,1H3,(H2,30,31,32,33)
• InChIKey: JROKOJUYHINQKW-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269723) is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCN(c2ccc(Nc3ncc(C(F)F)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.

What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The InChIKey is JROKOJUYHINQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N7O2/c1-34-11-13-35(14-12-34)20-6-7-23(21(16-20)19-4-5-19)32-27-31-17-22(25(28)29)26(33-27)30-8-2-9-36-10-3-15-38-18-24(36)37/h6-7,16-17,19,25H,2-5,8-15,18H2,1H3,(H2,30,31,32,33).

What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 529.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).