N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C29H29F3N8O2 — CID 121280233

About N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 121280233) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 121280233
• Molecular Formula: C29H29F3N8O2
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C#N)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H29F3N8O2/c1-6-27(41)35-22-14-23(26(42-29(30,31)32)15-25(22)39(4)12-11-38(2)3)37-28-34-10-9-21(36-28)20-17-40(5)24-13-18(16-33)7-8-19(20)24/h6-10,13-15,17H,1,11-12H2,2-5H3,(H,35,41)(H,34,36,37)
• InChIKey: BVTIINSKKGWJOM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.27
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-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 121280233) is N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C#N)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is BVTIINSKKGWJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-6-27(41)35-22-14-23(26(42-29(30,31)32)15-25(22)39(4)12-11-38(2)3)37-28-34-10-9-21(36-28)20-17-40(5)24-13-18(16-33)7-8-19(20)24/h6-10,13-15,17H,1,11-12H2,2-5H3,(H,35,41)(H,34,36,37).

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

N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 578.60 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(6-cyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 121280233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).