3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C31H37ClFN7O3 — CID 89364087

About 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 89364087) has the molecular formula C31H37ClFN7O3 and a molecular weight of 610.13 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 89364087
• Molecular Formula: C31H37ClFN7O3
• Molecular Weight: 610.13 g/mol
• Exact Mass: 609.26
• IUPAC Name: 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: C/C(=N\C(=O)c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(Cl)c1O)c1ncc(F)c(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C31H37ClFN7O3/c1-21(29-34-19-27(33)30(36-29)40-13-11-38(12-14-40)15-16-41)35-31(43)25-17-24(18-26(32)28(25)42)23-5-3-22(4-6-23)20-39-9-7-37(2)8-10-39/h3-6,17-19,41-42H,7-16,20H2,1-2H3/b35-21+
• InChIKey: ZAWUZUBQKUKABA-XICOUIIWSA-N
• XLogP: 3.15
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 89364087) is 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is C/C(=N\C(=O)c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(Cl)c1O)c1ncc(F)c(N2CCN(CCO)CC2)n1.

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

The InChIKey is ZAWUZUBQKUKABA-XICOUIIWSA-N. The full InChI is InChI=1S/C31H37ClFN7O3/c1-21(29-34-19-27(33)30(36-29)40-13-11-38(12-14-40)15-16-41)35-31(43)25-17-24(18-26(32)28(25)42)23-5-3-22(4-6-23)20-39-9-7-37(2)8-10-39/h3-6,17-19,41-42H,7-16,20H2,1-2H3/b35-21+.

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

3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 610.13 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 89364087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).