2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride

C85H109Cl4F3N24O13 — CID 160840646

About 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride

2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride (PubChem CID 160840646) has the molecular formula C85H109Cl4F3N24O13 and a molecular weight of 1873.77 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride
• PubChem CID: 160840646
• Molecular Formula: C85H109Cl4F3N24O13
• Molecular Weight: 1873.77 g/mol
• Exact Mass: 1870.73
• IUPAC Name: 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCOC[C@@H]1CN(C)C.COc1cc(N2CCOC[C@@H]2CN(C)C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCOC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C29H36ClFN8O4.C26H32ClFN8O5.C26H34ClFN8O3.C3H3ClO.CH4/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)35-21-11-19(30)20(31)10-18(21)29(2,3)41;1-26(2,37)16-8-18(28)17(27)9-19(16)31-24-29-14-30-25(33-24)32-20-10-22(36(38)39)21(11-23(20)40-5)35-6-7-41-13-15(35)12-34(3)4;1-26(2,37)16-8-18(28)17(27)9-20(16)32-24-30-14-31-25(34-24)33-21-10-19(29)22(11-23(21)38-5)36-6-7-39-13-15(36)12-35(3)4;1-2-3(4)5;/h7,10-13,16-17,41H,1,8-9,14-15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37);8-11,14-15,37H,6-7,12-13H2,1-5H3,(H2,29,30,31,32,33);8-11,14-15,37H,6-7,12-13,29H2,1-5H3,(H2,30,31,32,33,34);2H,1H2;1H4/t17-;2*15-;;/m000../s1
• InChIKey: SHZGDGRKIHEIPB-FVGNEIDNSA-N
• XLogP: 13.65
• TPSA: 439.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.77
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?

The IUPAC name of 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride (CID 160840646) is 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?

The canonical SMILES for 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCOC[C@@H]1CN(C)C.COc1cc(N2CCOC[C@@H]2CN(C)C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCOC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?

The InChIKey is SHZGDGRKIHEIPB-FVGNEIDNSA-N. The full InChI is InChI=1S/C29H36ClFN8O4.C26H32ClFN8O5.C26H34ClFN8O3.C3H3ClO.CH4/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)35-21-11-19(30)20(31)10-18(21)29(2,3)41;1-26(2,37)16-8-18(28)17(27)9-19(16)31-24-29-14-30-25(33-24)32-20-10-22(36(38)39)21(11-23(20)40-5)35-6-7-41-13-15(35)12-34(3)4;1-26(2,37)16-8-18(28)17(27)9-20(16)32-24-30-14-31-25(34-24)33-21-10-19(29)22(11-23(21)38-5)36-6-7-39-13-15(36)12-35(3)4;1-2-3(4)5;/h7,10-13,16-17,41H,1,8-9,14-15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37);8-11,14-15,37H,6-7,12-13H2,1-5H3,(H2,29,30,31,32,33);8-11,14-15,37H,6-7,12-13,29H2,1-5H3,(H2,30,31,32,33,34);2H,1H2;1H4/t17-;2*15-;;/m000../s1.

What are the key properties of 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?

2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride has a molecular weight of 1873.77 g/mol, XLogP of 13.65, 31 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3S)-3-[(dimethylamino)methyl]morpholin-4-yl]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride is sourced from PubChem (CID 160840646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).