2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

C29H37ClFN9O2 — CID 91183417

About 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (PubChem CID 91183417) has the molecular formula C29H37ClFN9O2 and a molecular weight of 598.13 g/mol. Its IUPAC name is 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• PubChem CID: 91183417
• Molecular Formula: C29H37ClFN9O2
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.27
• IUPAC Name: 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• SMILES: CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C29H37ClFN9O2/c1-37-6-8-39(9-7-37)20-21-2-4-23(5-3-21)34-24-16-22(27(42)25(30)17-24)18-33-36-29-32-19-26(31)28(35-29)40-12-10-38(11-13-40)14-15-41/h2-5,16-17,19,34,41-42H,6-15,18,20H2,1H3/b36-33+
• InChIKey: UVQXCSRFQOCEGA-PKUSAGTQSA-N
• XLogP: 3.86
• TPSA: 115.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The IUPAC name of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (CID 91183417) is 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

What is the SMILES notation for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The canonical SMILES for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.

What is the InChIKey of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The InChIKey is UVQXCSRFQOCEGA-PKUSAGTQSA-N. The full InChI is InChI=1S/C29H37ClFN9O2/c1-37-6-8-39(9-7-37)20-21-2-4-23(5-3-21)34-24-16-22(27(42)25(30)17-24)18-33-36-29-32-19-26(31)28(35-29)40-12-10-38(11-13-40)14-15-41/h2-5,16-17,19,34,41-42H,6-15,18,20H2,1H3/b36-33+.

What are the key properties of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol has a molecular weight of 598.13 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is sourced from PubChem (CID 91183417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).