[(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium

C29H37ClFN8O2+ — CID 143431003

About [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium

[(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium (PubChem CID 143431003) has the molecular formula C29H37ClFN8O2+ and a molecular weight of 584.12 g/mol. Its IUPAC name is [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium.

Molecular Properties

• Compound Name: [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium
• PubChem CID: 143431003
• Molecular Formula: C29H37ClFN8O2+
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.27
• IUPAC Name: [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium
• SMILES: CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(/C=N/[NH2+]c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C29H36ClFN8O2/c1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(27(41)25(30)17-23)18-33-35-29-32-19-26(31)28(34-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-19,40-41H,6-15,20H2,1H3,(H,32,34,35)/p+1/b33-18+
• InChIKey: PMWZOHIAAXOLNT-DPNNOFEESA-O
• XLogP: 1.73
• TPSA: 108.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium?

The IUPAC name of [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium (CID 143431003) is [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium.

What is the SMILES notation for [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium?

The canonical SMILES for [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(/C=N/[NH2+]c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.

What is the InChIKey of [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium?

The InChIKey is PMWZOHIAAXOLNT-DPNNOFEESA-O. The full InChI is InChI=1S/C29H36ClFN8O2/c1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(27(41)25(30)17-23)18-33-35-29-32-19-26(31)28(34-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-19,40-41H,6-15,20H2,1H3,(H,32,34,35)/p+1/b33-18+.

What are the key properties of [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium?

[(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium has a molecular weight of 584.12 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-chloro-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methylideneamino]-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]azanium is sourced from PubChem (CID 143431003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).