2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine

C103H134Cl5F5N32O15 — CID 158444203

About 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine

2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 158444203) has the molecular formula C103H134Cl5F5N32O15 and a molecular weight of 2332.67 g/mol. Its IUPAC name is 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 158444203
• Molecular Formula: C103H134Cl5F5N32O15
• Molecular Weight: 2332.67 g/mol
• Exact Mass: 2328.91
• IUPAC Name: 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(Cl)c(F)c3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.CNCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1
• InChI: InChI=1S/C27H34ClFN8O3.C24H30ClFN8O4.C24H32ClFN8O2.C19H17ClF2N6O4.C5H14N2.C3H3ClO.CH4O/c1-8-22(38)32-18-13-19(21(40-7)14-20(18)37(6)12-11-36(4)5)34-26-31-15-30-25(35-26)33-17-10-9-16(28)24(29)23(17)27(2,3)39;1-24(2,35)20-15(8-7-14(25)21(20)26)29-22-27-13-28-23(31-22)30-16-11-18(34(36)37)17(12-19(16)38-6)33(5)10-9-32(3)4;1-24(2,35)20-16(8-7-14(25)21(20)26)30-22-28-13-29-23(32-22)31-17-11-15(27)18(12-19(17)36-6)34(5)10-9-33(3)4;1-19(2,29)15-11(5-4-9(20)16(15)22)25-17-23-8-24-18(27-17)26-12-7-13(28(30)31)10(21)6-14(12)32-3;1-6-4-5-7(2)3;1-2-3(4)5;1-2/h8-10,13-15,39H,1,11-12H2,2-7H3,(H,32,38)(H2,30,31,33,34,35);7-8,11-13,35H,9-10H2,1-6H3,(H2,27,28,29,30,31);7-8,11-13,35H,9-10,27H2,1-6H3,(H2,28,29,30,31,32);4-8,29H,1-3H3,(H2,23,24,25,26,27);6H,4-5H2,1-3H3;2H,1H2;2H,1H3
• InChIKey: HDEMDTPDGIHFPK-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 582.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 44
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.67
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

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-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (CID 158444203) is 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

What is the SMILES notation for 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The canonical SMILES for 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(Cl)c(F)c3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.CNCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(Cl)c(F)c2C(C)(C)O)n1.

What is the InChIKey of 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is HDEMDTPDGIHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O3.C24H30ClFN8O4.C24H32ClFN8O2.C19H17ClF2N6O4.C5H14N2.C3H3ClO.CH4O/c1-8-22(38)32-18-13-19(21(40-7)14-20(18)37(6)12-11-36(4)5)34-26-31-15-30-25(35-26)33-17-10-9-16(28)24(29)23(17)27(2,3)39;1-24(2,35)20-15(8-7-14(25)21(20)26)29-22-27-13-28-23(31-22)30-16-11-18(34(36)37)17(12-19(16)38-6)33(5)10-9-32(3)4;1-24(2,35)20-16(8-7-14(25)21(20)26)30-22-28-13-29-23(32-22)31-17-11-15(27)18(12-19(17)36-6)34(5)10-9-33(3)4;1-19(2,29)15-11(5-4-9(20)16(15)22)25-17-23-8-24-18(27-17)26-12-7-13(28(30)31)10(21)6-14(12)32-3;1-6-4-5-7(2)3;1-2-3(4)5;1-2/h8-10,13-15,39H,1,11-12H2,2-7H3,(H,32,38)(H2,30,31,33,34,35);7-8,11-13,35H,9-10H2,1-6H3,(H2,27,28,29,30,31);7-8,11-13,35H,9-10,27H2,1-6H3,(H2,28,29,30,31,32);4-8,29H,1-3H3,(H2,23,24,25,26,27);6H,4-5H2,1-3H3;2H,1H2;2H,1H3.

What are the key properties of 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2332.67 g/mol, XLogP of 17.52, 44 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-3-chloro-2-fluorophenyl]propan-2-ol;2-[3-chloro-6-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]propan-2-ol;2-[3-chloro-2-fluoro-6-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4-chloro-3-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 158444203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).