methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C29H35N7O3S — CID 174725368

About methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 174725368) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• PubChem CID: 174725368
• Molecular Formula: C29H35N7O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.25
• IUPAC Name: methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• SMILES: CS(=O)(=O)O.Cc1ccc(Nc2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H31N7.CH4O3S/c1-21-5-8-25(31-24-9-6-22(7-10-24)20-35-16-14-34(2)15-17-35)18-27(21)33-28-30-13-11-26(32-28)23-4-3-12-29-19-23;1-5(2,3)4/h3-13,18-19,31H,14-17,20H2,1-2H3,(H,30,32,33);1H3,(H,2,3,4)
• InChIKey: WKAPOHZFPBLKPR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The IUPAC name of methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 174725368) is methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

What is the SMILES notation for methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The canonical SMILES for methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is CS(=O)(=O)O.Cc1ccc(Nc2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The InChIKey is WKAPOHZFPBLKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7.CH4O3S/c1-21-5-8-25(31-24-9-6-22(7-10-24)20-35-16-14-34(2)15-17-35)18-27(21)33-28-30-13-11-26(32-28)23-4-3-12-29-19-23;1-5(2,3)4/h3-13,18-19,31H,14-17,20H2,1-2H3,(H,30,32,33);1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 561.71 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 174725368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).