4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine

C28H35F2N5O2S — CID 164958008

About 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine (PubChem CID 164958008) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
• PubChem CID: 164958008
• Molecular Formula: C28H35F2N5O2S
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.25
• IUPAC Name: 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)n2)nc1Cc1ccc(F)c(CS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C28H35F2N5O2S/c1-18-16-31-27(34-25-9-7-22(26(30)33-25)20-10-12-35(5)13-11-20)32-24(18)15-19-6-8-23(29)21(14-19)17-38(36,37)28(2,3)4/h6-9,14,16,20H,10-13,15,17H2,1-5H3,(H,31,32,33,34)
• InChIKey: BKZSPBNSKSUJDI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine (CID 164958008) is 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)n2)nc1Cc1ccc(F)c(CS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

The InChIKey is BKZSPBNSKSUJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-18-16-31-27(34-25-9-7-22(26(30)33-25)20-10-12-35(5)13-11-20)32-24(18)15-19-6-8-23(29)21(14-19)17-38(36,37)28(2,3)4/h6-9,14,16,20H,10-13,15,17H2,1-5H3,(H,31,32,33,34).

What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine?

4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine has a molecular weight of 543.68 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(tert-butylsulfonylmethyl)-4-fluorophenyl]methyl]-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 164958008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).