N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C28H30F4N8O2 — CID 118861315

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 118861315) has the molecular formula C28H30F4N8O2 and a molecular weight of 586.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• PubChem CID: 118861315
• Molecular Formula: C28H30F4N8O2
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C
• InChI: InChI=1S/C28H30F4N8O2/c1-6-24(41)34-21-14-22(26(42-16-28(30,31)32)37-25(21)39(4)12-11-38(2)3)36-27-33-10-9-20(35-27)19-15-40(5)23-8-7-17(29)13-18(19)23/h6-10,13-15H,1,11-12,16H2,2-5H3,(H,34,41)(H,33,35,36)
• InChIKey: RUTOZFDWGVEMSC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 118861315) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The InChIKey is RUTOZFDWGVEMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O2/c1-6-24(41)34-21-14-22(26(42-16-28(30,31)32)37-25(21)39(4)12-11-38(2)3)36-27-33-10-9-20(35-27)19-15-40(5)23-8-7-17(29)13-18(19)23/h6-10,13-15H,1,11-12,16H2,2-5H3,(H,34,41)(H,33,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 586.59 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118861315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).