3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide

C29H32ClFN6O3 — CID 22238162

About 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide

3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide (PubChem CID 22238162) has the molecular formula C29H32ClFN6O3 and a molecular weight of 567.07 g/mol. Its IUPAC name is 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
• PubChem CID: 22238162
• Molecular Formula: C29H32ClFN6O3
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.22
• IUPAC Name: 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
• SMILES: CN1CCN(c2ccc(N)c(C(=O)Nc3cc(C(=O)Nc4cc(F)cc(N5CCOCC5)c4)ccc3Cl)c2)CC1
• InChI: InChI=1S/C29H32ClFN6O3/c1-35-6-8-36(9-7-35)22-3-5-26(32)24(18-22)29(39)34-27-14-19(2-4-25(27)30)28(38)33-21-15-20(31)16-23(17-21)37-10-12-40-13-11-37/h2-5,14-18H,6-13,32H2,1H3,(H,33,38)(H,34,39)
• InChIKey: AOTXTBQIYPDWCL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 103.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

The IUPAC name of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide (CID 22238162) is 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide.

What is the SMILES notation for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

The canonical SMILES for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide is CN1CCN(c2ccc(N)c(C(=O)Nc3cc(C(=O)Nc4cc(F)cc(N5CCOCC5)c4)ccc3Cl)c2)CC1.

What is the InChIKey of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

The InChIKey is AOTXTBQIYPDWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c1-35-6-8-36(9-7-35)22-3-5-26(32)24(18-22)29(39)34-27-14-19(2-4-25(27)30)28(38)33-21-15-20(31)16-23(17-21)37-10-12-40-13-11-37/h2-5,14-18H,6-13,32H2,1H3,(H,33,38)(H,34,39).

What are the key properties of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide has a molecular weight of 567.07 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 22238162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).