(E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one

C29H29F2N5O3 — CID 71113493

About (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one

(E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one (PubChem CID 71113493) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
• PubChem CID: 71113493
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
• SMILES: Nc1ncnc(OC2CC3(C2)CN(C(=O)/C=C/CN2CC(F)(F)C2)C3)c1-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H29F2N5O3/c30-29(31)17-35(18-29)12-4-7-24(37)36-15-28(16-36)13-23(14-28)39-27-25(26(32)33-19-34-27)20-8-10-22(11-9-20)38-21-5-2-1-3-6-21/h1-11,19,23H,12-18H2,(H2,32,33,34)/b7-4+
• InChIKey: QILWOFORTWVRIA-QPJJXVBHSA-N
• XLogP: 4.39
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

The IUPAC name of (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one (CID 71113493) is (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one.

What is the SMILES notation for (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

The canonical SMILES for (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one is Nc1ncnc(OC2CC3(C2)CN(C(=O)/C=C/CN2CC(F)(F)C2)C3)c1-c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

The InChIKey is QILWOFORTWVRIA-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c30-29(31)17-35(18-29)12-4-7-24(37)36-15-28(16-36)13-23(14-28)39-27-25(26(32)33-19-34-27)20-8-10-22(11-9-20)38-21-5-2-1-3-6-21/h1-11,19,23H,12-18H2,(H2,32,33,34)/b7-4+.

What are the key properties of (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

(E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one has a molecular weight of 533.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 71113493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).