4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

C₂₈H₃₅ClFN₅O₂S — CID 153214781

About 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 153214781) has the molecular formula C₂₈H₃₅ClFN₅O₂S and a molecular weight of 560.14 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
• PubChem CID: 153214781
• Molecular Formula: C₂₈H₃₅ClFN₅O₂S
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.22
• IUPAC Name: 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C28H35ClFN5O2S/c1-19-17-31-27(32-22-7-9-26(24(30)16-22)35-12-10-34(5)11-13-35)33-25(19)15-20-6-8-23(29)21(14-20)18-38(36,37)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33)
• InChIKey: WMMNMZPFSAMJJI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 78.43 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	560.14
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?

The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (CID 153214781) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?

The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?

The InChIKey is WMMNMZPFSAMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O2S/c1-19-17-31-27(32-22-7-9-26(24(30)16-22)35-12-10-34(5)11-13-35)33-25(19)15-20-6-8-23(29)21(14-20)18-38(36,37)28(2,3)4/h6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33).

What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 560.14 g/mol, XLogP of 5.38, 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-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 153214781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153214781 — identifiers, structure, computed properties (public domain)

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