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

C29H36ClFN8O3 — CID 58877006

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

3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide (PubChem CID 58877006) has the molecular formula C29H36ClFN8O3 and a molecular weight of 599.11 g/mol. Its IUPAC name is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide.

Molecular Properties

• Compound Name: 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
• PubChem CID: 58877006
• Molecular Formula: C29H36ClFN8O3
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.26
• IUPAC Name: 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
• SMILES: CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C29H36ClFN8O3/c1-36-6-8-38(9-7-36)19-20-2-4-21(5-3-20)22-16-23(26(41)24(30)17-22)28(42)34-35-29-32-18-25(31)27(33-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-18,40-41H,6-15,19H2,1H3,(H,34,42)(H,32,33,35)
• InChIKey: LPQUGTJIRXCNML-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 120.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide (CID 58877006) is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide.

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

The canonical SMILES for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.

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

The InChIKey is LPQUGTJIRXCNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN8O3/c1-36-6-8-38(9-7-36)19-20-2-4-21(5-3-20)22-16-23(26(41)24(30)17-22)28(42)34-35-29-32-18-25(31)27(33-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-18,40-41H,6-15,19H2,1H3,(H,34,42)(H,32,33,35).

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

3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide has a molecular weight of 599.11 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide is sourced from PubChem (CID 58877006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).