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

C62H72N12O8S2 — CID 158370356

IUPACmethanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C30H32N6O.2CH4O3S/c2*1-22-5-10-27(18-26(22)19-29-32-13-11-28(34-29)25-4-3-12-31-20-25)33-30(37)24-8-6-23(7-9-24)21-36-16-14-35(2)15-17-36;2*1-5(2,3)4/h2*3-13,18,20H,14-17,19,21H2,1-2H3,(H,33,37);2*1H3,(H,2,3,4)
InChIKeyIUCRGZOLZRPGGB-UHFFFAOYSA-N
MW1177.47 g/mol
LogP7.88
Rot. Bonds14

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

methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide) (PubChem CID 158370356) has the molecular formula C62H72N12O8S2 and a molecular weight of 1177.47 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)methyl]phenyl]benzamide).

Molecular Properties

Compound Namemethanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide)
PubChem CID158370356
Molecular FormulaC62H72N12O8S2
Molecular Weight1177.47 g/mol
Exact Mass1176.50
IUPAC Namemethanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/2C30H32N6O.2CH4O3S/c2*1-22-5-10-27(18-26(22)19-29-32-13-11-28(34-29)25-4-3-12-31-20-25)33-30(37)24-8-6-23(7-9-24)21-36-16-14-35(2)15-17-36;2*1-5(2,3)4/h2*3-13,18,20H,14-17,19,21H2,1-2H3,(H,33,37);2*1H3,(H,2,3,4)
InChIKeyIUCRGZOLZRPGGB-UHFFFAOYSA-N
XLogP7.88
TPSA257.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.47
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid
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4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 24897303
US10906896, Cpd 830
CID 122650577
US10906896, Cpd 820
CID 122650578
US10906896, Cpd 880
CID 122650684
US10906896, Cpd 102
CID 156595986
US10906896, Cpd 103
CID 156595987
US10906896, Cpd 401
CID 156596004
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-3-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 168489966

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)methyl]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)methyl]phenyl]benzamide) (CID 158370356) is methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]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)methyl]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)methyl]phenyl]benzamide) is CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-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)methyl]phenyl]benzamide)?
The InChIKey is IUCRGZOLZRPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H32N6O.2CH4O3S/c2*1-22-5-10-27(18-26(22)19-29-32-13-11-28(34-29)25-4-3-12-31-20-25)33-30(37)24-8-6-23(7-9-24)21-36-16-14-35(2)15-17-36;2*1-5(2,3)4/h2*3-13,18,20H,14-17,19,21H2,1-2H3,(H,33,37);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)methyl]phenyl]benzamide)?
methanesulfonic acid;bis(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide) has a molecular weight of 1177.47 g/mol, XLogP of 7.88, 14 rotatable bonds, 4 hydrogen bond donors, and 16 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)methyl]phenyl]benzamide) is sourced from PubChem (CID 158370356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).