N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C26H28F3N7O3 — CID 56603512

About N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 56603512) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 56603512
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O.C2HF3O2/c1-3-23(32)27-19-6-4-18(5-7-19)26-22-12-13-25-24(29-22)28-20-8-10-21(11-9-20)31-16-14-30(2)15-17-31;3-2(4,5)1(6)7/h3-13H,1,14-17H2,2H3,(H,27,32)(H2,25,26,28,29);(H,6,7)
• InChIKey: AFAHMILKNZWDEK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 56603512) is N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is AFAHMILKNZWDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O.C2HF3O2/c1-3-23(32)27-19-6-4-18(5-7-19)26-22-12-13-25-24(29-22)28-20-8-10-21(11-9-20)31-16-14-30(2)15-17-31;3-2(4,5)1(6)7/h3-13H,1,14-17H2,2H3,(H,27,32)(H2,25,26,28,29);(H,6,7).

What are the key properties of N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56603512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).