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

C86H103Cl2F2N15O6S3 — CID 158915971

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

4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 158915971) has the molecular formula C86H103Cl2F2N15O6S3 and a molecular weight of 1647.97 g/mol. Its IUPAC name is 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
• PubChem CID: 158915971
• Molecular Formula: C86H103Cl2F2N15O6S3
• Molecular Weight: 1647.97 g/mol
• Exact Mass: 1645.67
• IUPAC Name: 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]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.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H32ClN5O2S.C28H35ClFN5O2S.C28H36FN5O2S/c1-22-20-32-30(33-25-9-11-26(12-10-25)36-16-14-35(2)15-17-36)34-29(22)19-23-8-13-28(31)24(18-23)21-39(37,38)27-6-4-3-5-7-27;1-19-17-31-27(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;1-20-18-30-27(31-23-9-10-26(24(29)17-23)34-13-11-33(5)12-14-34)32-25(20)16-21-7-6-8-22(15-21)19-37(35,36)28(2,3)4/h3-13,18,20H,14-17,19,21H2,1-2H3,(H,32,33,34);6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,30,31,32)
• InChIKey: JHFQWSKMOMTNQK-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 235.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.97
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (CID 158915971) is 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

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

The canonical SMILES for 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]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.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)c2ccccc2)c1.

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

The InChIKey is JHFQWSKMOMTNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2S.C28H35ClFN5O2S.C28H36FN5O2S/c1-22-20-32-30(33-25-9-11-26(12-10-25)36-16-14-35(2)15-17-36)34-29(22)19-23-8-13-28(31)24(18-23)21-39(37,38)27-6-4-3-5-7-27;1-19-17-31-27(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;1-20-18-30-27(31-23-9-10-26(24(29)17-23)34-13-11-33(5)12-14-34)32-25(20)16-21-7-6-8-22(15-21)19-37(35,36)28(2,3)4/h3-13,18,20H,14-17,19,21H2,1-2H3,(H,32,33,34);6-9,14,16-17H,10-13,15,18H2,1-5H3,(H,31,32,33);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,30,31,32).

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

4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 1647.97 g/mol, XLogP of 15.60, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 158915971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).