4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid

C28H32N6O4S — CID 162653496

IUPAC4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H28N6O.CH4O3S/c1-19-6-11-23(30-26(34)21-9-7-20(8-10-21)13-16-33(2)3)17-25(19)32-27-29-15-12-24(31-27)22-5-4-14-28-18-22;1-5(2,3)4/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,30,34)(H,29,31,32);1H3,(H,2,3,4)
InChIKeyKTTNCVTUQRDNHT-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.45
Rot. Bonds8

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

4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid (PubChem CID 162653496) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid
PubChem CID162653496
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H28N6O.CH4O3S/c1-19-6-11-23(30-26(34)21-9-7-20(8-10-21)13-16-33(2)3)17-25(19)32-27-29-15-12-24(31-27)22-5-4-14-28-18-22;1-5(2,3)4/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,30,34)(H,29,31,32);1H3,(H,2,3,4)
InChIKeyKTTNCVTUQRDNHT-UHFFFAOYSA-N
XLogP4.45
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid (CID 162653496) is 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid?
The InChIKey is KTTNCVTUQRDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.CH4O3S/c1-19-6-11-23(30-26(34)21-9-7-20(8-10-21)13-16-33(2)3)17-25(19)32-27-29-15-12-24(31-27)22-5-4-14-28-18-22;1-5(2,3)4/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,30,34)(H,29,31,32);1H3,(H,2,3,4).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid?
4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid has a molecular weight of 548.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methanesulfonic acid is sourced from PubChem (CID 162653496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).