2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

C22H25N7O — CID 134131310

IUPAC2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4ccccc4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C22H25N7O/c1-28-12-14-29(15-13-28)17-8-6-16(7-9-17)25-22-24-11-10-20(27-22)26-19-5-3-2-4-18(19)21(23)30/h2-11H,12-15H2,1H3,(H2,23,30)(H2,24,25,26,27)
InChIKeyKGHZEOXHTGLGEE-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.81
Rot. Bonds6

About 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 134131310) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID134131310
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4ccccc4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C22H25N7O/c1-28-12-14-29(15-13-28)17-8-6-16(7-9-17)25-22-24-11-10-20(27-22)26-19-5-3-2-4-18(19)21(23)30/h2-11H,12-15H2,1H3,(H2,23,30)(H2,24,25,26,27)
InChIKeyKGHZEOXHTGLGEE-UHFFFAOYSA-N
XLogP2.81
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (CID 134131310) is 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is CN1CCN(c2ccc(Nc3nccc(Nc4ccccc4C(N)=O)n3)cc2)CC1.
What is the InChIKey of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is KGHZEOXHTGLGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-28-12-14-29(15-13-28)17-8-6-16(7-9-17)25-22-24-11-10-20(27-22)26-19-5-3-2-4-18(19)21(23)30/h2-11H,12-15H2,1H3,(H2,23,30)(H2,24,25,26,27).
What are the key properties of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 403.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 134131310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).