5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol

C27H25ClFN7O3 — CID 59151126

About 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol

5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol (PubChem CID 59151126) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol
• PubChem CID: 59151126
• Molecular Formula: C27H25ClFN7O3
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.17
• IUPAC Name: 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol
• SMILES: Oc1cc(O)cc(Cc2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
• InChI: InChI=1S/C27H25ClFN7O3/c28-19-8-17(7-18-10-23(37)13-24(38)11-18)9-22(12-19)33-21-2-1-20(30-14-21)15-32-35-27-31-16-25(29)26(34-27)36-3-5-39-6-4-36/h1-2,8-16,33,37-38H,3-7H2,(H,31,34,35)/b32-15+
• InChIKey: DINFJNKXSPEKDJ-VWJSQJICSA-N
• XLogP: 4.69
• TPSA: 128.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol?

The IUPAC name of 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol (CID 59151126) is 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol.

What is the SMILES notation for 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol?

The canonical SMILES for 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol is Oc1cc(O)cc(Cc2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.

What is the InChIKey of 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol?

The InChIKey is DINFJNKXSPEKDJ-VWJSQJICSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c28-19-8-17(7-18-10-23(37)13-24(38)11-18)9-22(12-19)33-21-2-1-20(30-14-21)15-32-35-27-31-16-25(29)26(34-27)36-3-5-39-6-4-36/h1-2,8-16,33,37-38H,3-7H2,(H,31,34,35)/b32-15+.

What are the key properties of 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol?

5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol has a molecular weight of 549.99 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol is sourced from PubChem (CID 59151126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).