3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide

C22H25N7O — CID 67378201

IUPAC3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESCN1CCN(C(Nc2nccc(-c3cccnc3)n2)c2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)21(17-5-2-4-16(14-17)20(23)30)27-22-25-9-7-19(26-22)18-6-3-8-24-15-18/h2-9,14-15,21H,10-13H2,1H3,(H2,23,30)(H,25,26,27)
InChIKeyGHAOPKSCOUEZRS-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.00
Rot. Bonds6

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

3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 67378201) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
PubChem CID67378201
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESCN1CCN(C(Nc2nccc(-c3cccnc3)n2)c2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)21(17-5-2-4-16(14-17)20(23)30)27-22-25-9-7-19(26-22)18-6-3-8-24-15-18/h2-9,14-15,21H,10-13H2,1H3,(H2,23,30)(H,25,26,27)
InChIKeyGHAOPKSCOUEZRS-UHFFFAOYSA-N
XLogP2.00
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (CID 67378201) is 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is CN1CCN(C(Nc2nccc(-c3cccnc3)n2)c2cccc(C(N)=O)c2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is GHAOPKSCOUEZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)21(17-5-2-4-16(14-17)20(23)30)27-22-25-9-7-19(26-22)18-6-3-8-24-15-18/h2-9,14-15,21H,10-13H2,1H3,(H2,23,30)(H,25,26,27).
What are the key properties of 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 403.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)-[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 67378201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).