5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide

C31H33N7O3 — CID 24823589

About 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide

5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide (PubChem CID 24823589) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
• PubChem CID: 24823589
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
• SMILES: COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
• InChI: InChI=1S/C31H33N7O3/c1-21-8-9-23(34-29(39)26-6-4-5-7-28(26)41-3)18-27(21)30(40)35-24-19-32-31(33-20-24)36-22-10-12-25(13-11-22)38-16-14-37(2)15-17-38/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H,35,40)(H,32,33,36)
• InChIKey: GYXYRHICZGGSGP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?

The IUPAC name of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide (CID 24823589) is 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide.

What is the SMILES notation for 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?

The canonical SMILES for 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide is COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1.

What is the InChIKey of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?

The InChIKey is GYXYRHICZGGSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-21-8-9-23(34-29(39)26-6-4-5-7-28(26)41-3)18-27(21)30(40)35-24-19-32-31(33-20-24)36-22-10-12-25(13-11-22)38-16-14-37(2)15-17-38/h4-13,18-20H,14-17H2,1-3H3,(H,34,39)(H,35,40)(H,32,33,36).

What are the key properties of 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide?

5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 551.65 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methoxybenzoyl)amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 24823589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).