1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one

C29H32F2N6O2 — CID 71093039

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one (PubChem CID 71093039) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
• PubChem CID: 71093039
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
• SMILES: Nc1ncnc(NCC2CCN(C(=O)C=CCN3CC(F)(F)C3)CC2)c1-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H32F2N6O2/c30-29(31)18-36(19-29)14-4-7-25(38)37-15-12-21(13-16-37)17-33-28-26(27(32)34-20-35-28)22-8-10-24(11-9-22)39-23-5-2-1-3-6-23/h1-11,20-21H,12-19H2,(H3,32,33,34,35)
• InChIKey: UDZVWIFPPMFQNT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one (CID 71093039) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one.

What is the SMILES notation for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one is Nc1ncnc(NCC2CCN(C(=O)C=CCN3CC(F)(F)C3)CC2)c1-c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

The InChIKey is UDZVWIFPPMFQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c30-29(31)18-36(19-29)14-4-7-25(38)37-15-12-21(13-16-37)17-33-28-26(27(32)34-20-35-28)22-8-10-24(11-9-22)39-23-5-2-1-3-6-23/h1-11,20-21H,12-19H2,(H3,32,33,34,35).

What are the key properties of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one?

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one has a molecular weight of 534.61 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 71093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).