N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide

C31H31N9O2 — CID 59176804

About N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 59176804) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 59176804
• Molecular Formula: C31H31N9O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1nc2ccc(C(=O)N3CCN(C)CC3)cn2c1-c1ccnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1
• InChI: InChI=1S/C31H31N9O2/c1-20-28(40-19-22(9-12-27(40)34-20)30(42)39-17-15-38(2)16-18-39)26-13-14-33-31(37-26)35-23-10-7-21(8-11-23)29(41)36-25-6-4-3-5-24(25)32/h3-14,19H,15-18,32H2,1-2H3,(H,36,41)(H,33,35,37)
• InChIKey: NKVZOGGIGPGIBM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 133.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide (CID 59176804) is N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide is Cc1nc2ccc(C(=O)N3CCN(C)CC3)cn2c1-c1ccnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1.

What is the InChIKey of N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

The InChIKey is NKVZOGGIGPGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-20-28(40-19-22(9-12-27(40)34-20)30(42)39-17-15-38(2)16-18-39)26-13-14-33-31(37-26)35-23-10-7-21(8-11-23)29(41)36-25-6-4-3-5-24(25)32/h3-14,19H,15-18,32H2,1-2H3,(H,36,41)(H,33,35,37).

What are the key properties of N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 561.65 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59176804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).