N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide

C27H27ClF3N7O3 — CID 141464433

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (PubChem CID 141464433) has the molecular formula C27H27ClF3N7O3 and a molecular weight of 590.01 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
• PubChem CID: 141464433
• Molecular Formula: C27H27ClF3N7O3
• Molecular Weight: 590.01 g/mol
• Exact Mass: 589.18
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
• SMILES: C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H27ClF3N7O3/c1-16(28)25(40)34-19-6-4-5-18(13-19)33-24-21(27(29,30)31)15-32-26(36-24)35-22-8-7-20(14-23(22)41-3)38-11-9-37(10-12-38)17(2)39/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,40)(H2,32,33,35,36)
• InChIKey: SCTASBKVPAEZPZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (CID 141464433) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

The InChIKey is SCTASBKVPAEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O3/c1-16(28)25(40)34-19-6-4-5-18(13-19)33-24-21(27(29,30)31)15-32-26(36-24)35-22-8-7-20(14-23(22)41-3)38-11-9-37(10-12-38)17(2)39/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,40)(H2,32,33,35,36).

What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide has a molecular weight of 590.01 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is sourced from PubChem (CID 141464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).