2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

C27H32ClFN8O2 — CID 91327332

About 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (PubChem CID 91327332) has the molecular formula C27H32ClFN8O2 and a molecular weight of 555.06 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• PubChem CID: 91327332
• Molecular Formula: C27H32ClFN8O2
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• SMILES: CN1CCN(Cc2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2)CC1
• InChI: InChI=1S/C27H32ClFN8O2/c1-35-8-10-36(11-9-35)18-19-2-5-21(6-3-19)32-23-7-4-20(25(38)24(23)28)16-31-34-27-30-17-22(29)26(33-27)37-12-14-39-15-13-37/h2-7,17,32,38H,8-16,18H2,1H3/b34-31+
• InChIKey: YGOATSLJZHMAQX-WUVHBKSUSA-N
• XLogP: 4.59
• TPSA: 101.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (CID 91327332) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is CN1CCN(Cc2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2)CC1.

What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The InChIKey is YGOATSLJZHMAQX-WUVHBKSUSA-N. The full InChI is InChI=1S/C27H32ClFN8O2/c1-35-8-10-36(11-9-35)18-19-2-5-21(6-3-19)32-23-7-4-20(25(38)24(23)28)16-31-34-27-30-17-22(29)26(33-27)37-12-14-39-15-13-37/h2-7,17,32,38H,8-16,18H2,1H3/b34-31+.

What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol has a molecular weight of 555.06 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is sourced from PubChem (CID 91327332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).