3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide

C29H32ClFN6O3 — CID 175239383

About 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide

3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide (PubChem CID 175239383) 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-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide
• PubChem CID: 175239383
• 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-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide
• SMILES: CN1CCN(c2ccc(N)c(C(=O)Nc3cc(C(=O)Nc4ccccc4C4COCC(F)N4)ccc3Cl)c2)CC1
• InChI: InChI=1S/C29H32ClFN6O3/c1-36-10-12-37(13-11-36)19-7-9-23(32)21(15-19)29(39)35-25-14-18(6-8-22(25)30)28(38)34-24-5-3-2-4-20(24)26-16-40-17-27(31)33-26/h2-9,14-15,26-27,33H,10-13,16-17,32H2,1H3,(H,34,38)(H,35,39)
• InChIKey: HEOBOESYWQQMIW-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 111.96 Ų
• H-Bond Donors: 4
• 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	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide?

The IUPAC name of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide (CID 175239383) is 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide.

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

The canonical SMILES for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide is CN1CCN(c2ccc(N)c(C(=O)Nc3cc(C(=O)Nc4ccccc4C4COCC(F)N4)ccc3Cl)c2)CC1.

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

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

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

3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide has a molecular weight of 567.07 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 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-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide is sourced from PubChem (CID 175239383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).