N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide

C28H32N8O2S — CID 68819674

IUPACN-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
SMILESCN1CCN(NCc2ccc(N(c3cccc(Nc4nccc(-c5cccnc5)n4)c3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C28H32N8O2S/c1-34-15-17-35(18-16-34)31-20-22-8-10-25(11-9-22)36(39(2,37)38)26-7-3-6-24(19-26)32-28-30-14-12-27(33-28)23-5-4-13-29-21-23/h3-14,19,21,31H,15-18,20H2,1-2H3,(H,30,32,33)
InChIKeyACRCPHXLKMFQEV-UHFFFAOYSA-N
MW544.69 g/mol
LogP3.63
Rot. Bonds9

About N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide

N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 68819674) has the molecular formula C28H32N8O2S and a molecular weight of 544.69 g/mol. Its IUPAC name is N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
PubChem CID68819674
Molecular FormulaC28H32N8O2S
Molecular Weight544.69 g/mol
Exact Mass544.24
IUPAC NameN-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide
SMILESCN1CCN(NCc2ccc(N(c3cccc(Nc4nccc(-c5cccnc5)n4)c3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C28H32N8O2S/c1-34-15-17-35(18-16-34)31-20-22-8-10-25(11-9-22)36(39(2,37)38)26-7-3-6-24(19-26)32-28-30-14-12-27(33-28)23-5-4-13-29-21-23/h3-14,19,21,31H,15-18,20H2,1-2H3,(H,30,32,33)
InChIKeyACRCPHXLKMFQEV-UHFFFAOYSA-N
XLogP3.63
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
N-methyl-N-[3-[2-(3-nitrosoanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 89267402
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide
CID 138467365
3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 67476740
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 154631484

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide (CID 68819674) is N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide is CN1CCN(NCc2ccc(N(c3cccc(Nc4nccc(-c5cccnc5)n4)c3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
The InChIKey is ACRCPHXLKMFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S/c1-34-15-17-35(18-16-34)31-20-22-8-10-25(11-9-22)36(39(2,37)38)26-7-3-6-24(19-26)32-28-30-14-12-27(33-28)23-5-4-13-29-21-23/h3-14,19,21,31H,15-18,20H2,1-2H3,(H,30,32,33).
What are the key properties of N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide?
N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 544.69 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 68819674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).