N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H31F3N8O3 — CID 130412844

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130412844) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 130412844
• Molecular Formula: C28H31F3N8O3
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC(F)(F)F)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H31F3N8O3/c1-6-25(40)33-18-15-19(23(42-5)16-22(18)37(4)14-13-36(2)3)34-26-32-12-11-24(35-26)39-21-10-8-7-9-20(21)38(27(39)41)17-28(29,30)31/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)
• InChIKey: GAPPNFKOHRPGAS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 109.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 130412844) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC(F)(F)F)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GAPPNFKOHRPGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-6-25(40)33-18-15-19(23(42-5)16-22(18)37(4)14-13-36(2)3)34-26-32-12-11-24(35-26)39-21-10-8-7-9-20(21)38(27(39)41)17-28(29,30)31/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 584.60 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 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-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130412844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).