4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine

C29H35ClF2N4O2S — CID 163775375

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

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine (PubChem CID 163775375) has the molecular formula C29H35ClF2N4O2S and a molecular weight of 577.14 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine
• PubChem CID: 163775375
• Molecular Formula: C29H35ClF2N4O2S
• Molecular Weight: 577.14 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine
• SMILES: Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)cc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C29H35ClF2N4O2S/c1-19-17-33-27(34-23-15-25(31)28(26(32)16-23)36-10-8-35(5)9-11-36)14-21(19)12-20-6-7-24(30)22(13-20)18-39(37,38)29(2,3)4/h6-7,13-17H,8-12,18H2,1-5H3,(H,33,34)
• InChIKey: GXCKCHBIZHXNJV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.14
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine?

The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine (CID 163775375) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine.

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

The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine is Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)cc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.

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

The InChIKey is GXCKCHBIZHXNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF2N4O2S/c1-19-17-33-27(34-23-15-25(31)28(26(32)16-23)36-10-8-35(5)9-11-36)14-21(19)12-20-6-7-24(30)22(13-20)18-39(37,38)29(2,3)4/h6-7,13-17H,8-12,18H2,1-5H3,(H,33,34).

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

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine has a molecular weight of 577.14 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 163775375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).