3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine

C27H26ClFN8O — CID 143430933

About 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine

3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine (PubChem CID 143430933) has the molecular formula C27H26ClFN8O and a molecular weight of 533.01 g/mol. Its IUPAC name is 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine
• PubChem CID: 143430933
• Molecular Formula: C27H26ClFN8O
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine
• SMILES: Cc1cc(Cl)cc(Nc2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
• InChI: InChI=1S/C27H26ClFN8O/c1-18-11-19(28)13-24(12-18)34-21-4-2-3-20(14-21)33-23-6-5-22(30-15-23)16-32-36-27-31-17-25(29)26(35-27)37-7-9-38-10-8-37/h2-6,11-17,33-34H,7-10H2,1H3,(H,31,35,36)/b32-16+
• InChIKey: MEAMIHIRLVRZFD-KPGMTVGESA-N
• XLogP: 5.74
• TPSA: 99.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	5.74
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-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine?

The IUPAC name of 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine (CID 143430933) is 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine.

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

The canonical SMILES for 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine is Cc1cc(Cl)cc(Nc2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.

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

The InChIKey is MEAMIHIRLVRZFD-KPGMTVGESA-N. The full InChI is InChI=1S/C27H26ClFN8O/c1-18-11-19(28)13-24(12-18)34-21-4-2-3-20(14-21)33-23-6-5-22(30-15-23)16-32-36-27-31-17-25(29)26(35-27)37-7-9-38-10-8-37/h2-6,11-17,33-34H,7-10H2,1H3,(H,31,35,36)/b32-16+.

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

3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine has a molecular weight of 533.01 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 143430933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).