methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate

C70H86N14O14S2 — CID 159170414

About methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate

methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate (PubChem CID 159170414) has the molecular formula C70H86N14O14S2 and a molecular weight of 1411.68 g/mol. Its IUPAC name is methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate.

Molecular Properties

• Compound Name: methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate
• PubChem CID: 159170414
• Molecular Formula: C70H86N14O14S2
• Molecular Weight: 1411.68 g/mol
• Exact Mass: 1410.59
• IUPAC Name: methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate
• SMILES: CC(C)OC(=O)OCOS(C)(=O)=O.CS(=O)(=O)[O-].Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C34H39N7O4.C29H31N7O.C6H12O6S.CH4O3S/c1-24(2)45-34(43)44-23-41(4)18-16-40(17-19-41)22-26-8-10-27(11-9-26)32(42)37-29-12-7-25(3)31(20-29)39-33-36-15-13-30(38-33)28-6-5-14-35-21-28;1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2)12-6(7)10-4-11-13(3,8)9;1-5(2,3)4/h5-15,20-21,24H,16-19,22-23H2,1-4H3,(H-,36,37,38,39,42);3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);5H,4H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: VEIUDZXLPHPAFG-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 340.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.68
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate?

The IUPAC name of methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate (CID 159170414) is methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate.

What is the SMILES notation for methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate?

The canonical SMILES for methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate is CC(C)OC(=O)OCOS(C)(=O)=O.CS(=O)(=O)[O-].Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate?

The InChIKey is VEIUDZXLPHPAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4.C29H31N7O.C6H12O6S.CH4O3S/c1-24(2)45-34(43)44-23-41(4)18-16-40(17-19-41)22-26-8-10-27(11-9-26)32(42)37-29-12-7-25(3)31(20-29)39-33-36-15-13-30(38-33)28-6-5-14-35-21-28;1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2)12-6(7)10-4-11-13(3,8)9;1-5(2,3)4/h5-15,20-21,24H,16-19,22-23H2,1-4H3,(H-,36,37,38,39,42);3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);5H,4H2,1-3H3;1H3,(H,2,3,4).

What are the key properties of methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate?

methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate has a molecular weight of 1411.68 g/mol, XLogP of 9.86, 21 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl propan-2-yl carbonate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;propan-2-yloxycarbonyloxymethyl methanesulfonate is sourced from PubChem (CID 159170414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).