[[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium

C28H33F2N6O2+ — CID 163956291

About [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium

[[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium (PubChem CID 163956291) has the molecular formula C28H33F2N6O2+ and a molecular weight of 523.61 g/mol. Its IUPAC name is [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium.

Molecular Properties

• Compound Name: [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium
• PubChem CID: 163956291
• Molecular Formula: C28H33F2N6O2+
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.26
• IUPAC Name: [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium
• SMILES: CN1CCN(c2ccc(C(=O)NC(=[NH2+])c3cc(Cc4cc(F)cc(F)c4)ccc3N)c(NCCO)c2)CC1
• InChI: InChI=1S/C28H32F2N6O2/c1-35-7-9-36(10-8-35)22-3-4-23(26(17-22)33-6-11-37)28(38)34-27(32)24-15-18(2-5-25(24)31)12-19-13-20(29)16-21(30)14-19/h2-5,13-17,33,37H,6-12,31H2,1H3,(H2,32,34,38)/p+1
• InChIKey: SDQWCJJIGBZKSQ-UHFFFAOYSA-O
• XLogP: 1.23
• TPSA: 119.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium?

The IUPAC name of [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium (CID 163956291) is [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium.

What is the SMILES notation for [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium?

The canonical SMILES for [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium is CN1CCN(c2ccc(C(=O)NC(=[NH2+])c3cc(Cc4cc(F)cc(F)c4)ccc3N)c(NCCO)c2)CC1.

What is the InChIKey of [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium?

The InChIKey is SDQWCJJIGBZKSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32F2N6O2/c1-35-7-9-36(10-8-35)22-3-4-23(26(17-22)33-6-11-37)28(38)34-27(32)24-15-18(2-5-25(24)31)12-19-13-20(29)16-21(30)14-19/h2-5,13-17,33,37H,6-12,31H2,1H3,(H2,32,34,38)/p+1.

What are the key properties of [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium?

[[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium has a molecular weight of 523.61 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium is sourced from PubChem (CID 163956291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).