[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone

C28H27FN6O2 — CID 71092874

About [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone

[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone (PubChem CID 71092874) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
• PubChem CID: 71092874
• Molecular Formula: C28H27FN6O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
• SMILES: Nc1ncnc(NCC2CCN(C(=O)c3cccnc3F)CC2)c1-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C28H27FN6O2/c29-25-23(7-4-14-31-25)28(36)35-15-12-19(13-16-35)17-32-27-24(26(30)33-18-34-27)20-8-10-22(11-9-20)37-21-5-2-1-3-6-21/h1-11,14,18-19H,12-13,15-17H2,(H3,30,32,33,34)
• InChIKey: ABMILVHRERMJLR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?

The IUPAC name of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone (CID 71092874) is [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone.

What is the SMILES notation for [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?

The canonical SMILES for [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone is Nc1ncnc(NCC2CCN(C(=O)c3cccnc3F)CC2)c1-c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?

The InChIKey is ABMILVHRERMJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c29-25-23(7-4-14-31-25)28(36)35-15-12-19(13-16-35)17-32-27-24(26(30)33-18-34-27)20-8-10-22(11-9-20)37-21-5-2-1-3-6-21/h1-11,14,18-19H,12-13,15-17H2,(H3,30,32,33,34).

What are the key properties of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?

[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone has a molecular weight of 498.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 71092874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).