3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol

C28H27ClFN7O2 — CID 70951266

About 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol

3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol (PubChem CID 70951266) has the molecular formula C28H27ClFN7O2 and a molecular weight of 548.02 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol
• PubChem CID: 70951266
• Molecular Formula: C28H27ClFN7O2
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol
• SMILES: Cc1cc(Nc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1Cc1cccc(O)c1
• InChI: InChI=1S/C28H27ClFN7O2/c1-18-11-22(14-25(29)24(18)13-19-3-2-4-23(38)12-19)34-21-6-5-20(31-15-21)16-33-36-28-32-17-26(30)27(35-28)37-7-9-39-10-8-37/h2-6,11-12,14-17,34,38H,7-10,13H2,1H3,(H,32,35,36)/b33-16-
• InChIKey: JGDSCFIFFBEQPU-BJUCDSOZSA-N
• XLogP: 5.30
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol?

The IUPAC name of 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol (CID 70951266) is 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol.

What is the SMILES notation for 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol?

The canonical SMILES for 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol is Cc1cc(Nc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1Cc1cccc(O)c1.

What is the InChIKey of 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol?

The InChIKey is JGDSCFIFFBEQPU-BJUCDSOZSA-N. The full InChI is InChI=1S/C28H27ClFN7O2/c1-18-11-22(14-25(29)24(18)13-19-3-2-4-23(38)12-19)34-21-6-5-20(31-15-21)16-33-36-28-32-17-26(30)27(35-28)37-7-9-39-10-8-37/h2-6,11-12,14-17,34,38H,7-10,13H2,1H3,(H,32,35,36)/b33-16-.

What are the key properties of 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol?

3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol has a molecular weight of 548.02 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol is sourced from PubChem (CID 70951266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).