N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C33H39F3N6O6 — CID 155045345

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 155045345) has the molecular formula C33H39F3N6O6 and a molecular weight of 672.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155045345
• Molecular Formula: C33H39F3N6O6
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cc(Nc2cc(C(=O)c3ccc(N4CCOCC4)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H38N6O4.C2HF3O2/c1-6-30(38)34-25-20-26(28(40-5)21-27(25)36(4)14-13-35(2)3)33-29-19-23(11-12-32-29)31(39)22-7-9-24(10-8-22)37-15-17-41-18-16-37;3-2(4,5)1(6)7/h6-12,19-21H,1,13-18H2,2-5H3,(H,32,33)(H,34,38);(H,6,7)
• InChIKey: MQRLWHVKDUEYBG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 136.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 155045345) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(Nc2cc(C(=O)c3ccc(N4CCOCC4)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is MQRLWHVKDUEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4.C2HF3O2/c1-6-30(38)34-25-20-26(28(40-5)21-27(25)36(4)14-13-35(2)3)33-29-19-23(11-12-32-29)31(39)22-7-9-24(10-8-22)37-15-17-41-18-16-37;3-2(4,5)1(6)7/h6-12,19-21H,1,13-18H2,2-5H3,(H,32,33)(H,34,38);(H,6,7).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 672.71 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155045345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).