N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide

C30H32N6O3 — CID 44570973

About N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570973) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
• PubChem CID: 44570973
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccc(OCCN4CCOCC4)c3)n2)cc1
• InChI: InChI=1S/C30H32N6O3/c31-26-6-1-2-7-28(26)34-29(37)23-10-8-22(9-11-23)21-33-30-32-13-12-27(35-30)24-4-3-5-25(20-24)39-19-16-36-14-17-38-18-15-36/h1-13,20H,14-19,21,31H2,(H,34,37)(H,32,33,35)
• InChIKey: NDDLPGHISFUURP-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570973) is N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccc(OCCN4CCOCC4)c3)n2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?

The InChIKey is NDDLPGHISFUURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c31-26-6-1-2-7-28(26)34-29(37)23-10-8-22(9-11-23)21-33-30-32-13-12-27(35-30)24-4-3-5-25(20-24)39-19-16-36-14-17-38-18-15-36/h1-13,20H,14-19,21,31H2,(H,34,37)(H,32,33,35).

What are the key properties of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 524.63 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).