N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H35F3N8O3 — CID 139377679

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377679) has the molecular formula C28H35F3N8O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139377679
• Molecular Formula: C28H35F3N8O3
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H35F3N8O3/c1-8-24(40)34-20-14-21(23(42-7)15-22(20)39(6)12-11-38(4)5)36-26-33-16-32-25(37-26)35-19-10-9-17(28(29,30)31)13-18(19)27(2,3)41/h8-10,13-16,41H,1,11-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: RNTRFMOVJNVVGH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
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]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 139377679) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is RNTRFMOVJNVVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O3/c1-8-24(40)34-20-14-21(23(42-7)15-22(20)39(6)12-11-38(4)5)36-26-33-16-32-25(37-26)35-19-10-9-17(28(29,30)31)13-18(19)27(2,3)41/h8-10,13-16,41H,1,11-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 588.64 g/mol, XLogP of 4.74, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).