2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol

C29H35ClF4N8O2 — CID 143431154

About 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol

2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol (PubChem CID 143431154) has the molecular formula C29H35ClF4N8O2 and a molecular weight of 639.10 g/mol. Its IUPAC name is 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol
• PubChem CID: 143431154
• Molecular Formula: C29H35ClF4N8O2
• Molecular Weight: 639.10 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol
• SMILES: C=C(/C=C\C(CN1CCN(C)CC1)=C(/C)C(F)(F)F)Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
• InChI: InChI=1S/C29H35ClF4N8O2/c1-19(4-5-22(20(2)29(32,33)34)18-41-10-8-40(3)9-11-41)37-24-7-6-21(26(43)25(24)30)16-36-39-28-35-17-23(31)27(38-28)42-12-14-44-15-13-42/h4-7,16-17,37,43H,1,8-15,18H2,2-3H3,(H,35,38,39)/b5-4-,22-20-,36-16+
• InChIKey: GYELVZQKJNXYIP-ULMDYZAXSA-N
• XLogP: 4.87
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.10
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol?

The IUPAC name of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol (CID 143431154) is 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol.

What is the SMILES notation for 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol?

The canonical SMILES for 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol is C=C(/C=C\C(CN1CCN(C)CC1)=C(/C)C(F)(F)F)Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.

What is the InChIKey of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol?

The InChIKey is GYELVZQKJNXYIP-ULMDYZAXSA-N. The full InChI is InChI=1S/C29H35ClF4N8O2/c1-19(4-5-22(20(2)29(32,33)34)18-41-10-8-40(3)9-11-41)37-24-7-6-21(26(43)25(24)30)16-36-39-28-35-17-23(31)27(38-28)42-12-14-44-15-13-42/h4-7,16-17,37,43H,1,8-15,18H2,2-3H3,(H,35,38,39)/b5-4-,22-20-,36-16+.

What are the key properties of 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol?

2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol has a molecular weight of 639.10 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-[[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-[(4-methylpiperazin-1-yl)methyl]hepta-1,3,5-trien-2-yl]amino]phenol is sourced from PubChem (CID 143431154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).