methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

C29H33N7O4S — CID 10188302

About methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide

methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (PubChem CID 10188302) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• PubChem CID: 10188302
• Molecular Formula: C29H33N7O4S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.23
• IUPAC Name: methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• SMILES: CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H29N7O.CH4O3S/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35;1-5(2,3)4/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);1H3,(H,2,3,4)
• InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
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;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

The IUPAC name of methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (CID 10188302) is methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

What is the SMILES notation for methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

The canonical SMILES for methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

The InChIKey is BRTOZFXRYMYSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O.CH4O3S/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35;1-5(2,3)4/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?

methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide has a molecular weight of 575.70 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 10188302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).