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

C60H70N14O8S2 — CID 158602397

IUPACmethanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C29H31N7O.2CH4O3S/c2*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;2*1-5(2,3)4/h2*3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2*1H3,(H,2,3,4)
InChIKeyTUMMPHGJZNRBRM-UHFFFAOYSA-N
MW1179.44 g/mol
LogP8.19
Rot. Bonds14

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

methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide) (PubChem CID 158602397) has the molecular formula C60H70N14O8S2 and a molecular weight of 1179.44 g/mol. Its IUPAC name is methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide).

Molecular Properties

Compound Namemethanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
PubChem CID158602397
Molecular FormulaC60H70N14O8S2
Molecular Weight1179.44 g/mol
Exact Mass1178.49
IUPAC Namemethanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C29H31N7O.2CH4O3S/c2*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;2*1-5(2,3)4/h2*3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2*1H3,(H,2,3,4)
InChIKeyTUMMPHGJZNRBRM-UHFFFAOYSA-N
XLogP8.19
TPSA281.30 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.44
LogP ≤ 58.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)?
The IUPAC name of methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide) (CID 158602397) is methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide).
What is the SMILES notation for methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)?
The canonical SMILES for methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide) is CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)?
The InChIKey is TUMMPHGJZNRBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31N7O.2CH4O3S/c2*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;2*1-5(2,3)4/h2*3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)?
methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide) has a molecular weight of 1179.44 g/mol, XLogP of 8.19, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide) is sourced from PubChem (CID 158602397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).