N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

C23H28N6O2S — CID 46882542

IUPACN-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1
InChIInChI=1S/C23H28N6O2S/c1-28-12-14-29(15-13-28)17-18-4-3-5-21(16-18)25-23-24-11-10-22(26-23)19-6-8-20(9-7-19)27-32(2,30)31/h3-11,16,27H,12-15,17H2,1-2H3,(H,24,25,26)
InChIKeyFACHOPIRQYUOES-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.01
Rot. Bonds7

About N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 46882542) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID46882542
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC NameN-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1
InChIInChI=1S/C23H28N6O2S/c1-28-12-14-29(15-13-28)17-18-4-3-5-21(16-18)25-23-24-11-10-22(26-23)19-6-8-20(9-7-19)27-32(2,30)31/h3-11,16,27H,12-15,17H2,1-2H3,(H,24,25,26)
InChIKeyFACHOPIRQYUOES-UHFFFAOYSA-N
XLogP3.01
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 46882542) is N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1.
What is the InChIKey of N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is FACHOPIRQYUOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-28-12-14-29(15-13-28)17-18-4-3-5-21(16-18)25-23-24-11-10-22(26-23)19-6-8-20(9-7-19)27-32(2,30)31/h3-11,16,27H,12-15,17H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 46882542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).