4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C28H30N6OS — CID 11691791

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C28H30N6OS/c1-20-3-8-25(31-28-29-16-24(17-30-28)23-9-14-36-19-23)15-26(20)32-27(35)22-6-4-21(5-7-22)18-34-12-10-33(2)11-13-34/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyOZDGVHCTQCKTNG-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.26
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 11691791) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID11691791
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C28H30N6OS/c1-20-3-8-25(31-28-29-16-24(17-30-28)23-9-14-36-19-23)15-26(20)32-27(35)22-6-4-21(5-7-22)18-34-12-10-33(2)11-13-34/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyOZDGVHCTQCKTNG-UHFFFAOYSA-N
XLogP5.26
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 11691791) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(Nc2ncc(-c3ccsc3)cn2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is OZDGVHCTQCKTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-20-3-8-25(31-28-29-16-24(17-30-28)23-9-14-36-19-23)15-26(20)32-27(35)22-6-4-21(5-7-22)18-34-12-10-33(2)11-13-34/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,32,35)(H,29,30,31).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 498.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).