N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide

C29H36F2N8O4 — CID 155164946

About N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155164946) has the molecular formula C29H36F2N8O4 and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155164946
• Molecular Formula: C29H36F2N8O4
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.28
• IUPAC Name: N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCOCC1CN(C)C
• InChI: InChI=1S/C29H36F2N8O4/c1-7-26(40)34-22-12-23(25(42-6)13-24(22)39-8-9-43-15-17(39)14-38(4)5)36-28-33-16-32-27(37-28)35-21-11-20(31)19(30)10-18(21)29(2,3)41/h7,10-13,16-17,41H,1,8-9,14-15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: WFPUKTYKJNILHS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 137.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide (CID 155164946) is N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCOCC1CN(C)C.

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

The InChIKey is WFPUKTYKJNILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O4/c1-7-26(40)34-22-12-23(25(42-6)13-24(22)39-8-9-43-15-17(39)14-38(4)5)36-28-33-16-32-27(37-28)35-21-11-20(31)19(30)10-18(21)29(2,3)41/h7,10-13,16-17,41H,1,8-9,14-15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37).

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

N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 598.66 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155164946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).