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

C103H134ClF9N32O15 — CID 158924927

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

2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 158924927) has the molecular formula C103H134ClF9N32O15 and a molecular weight of 2266.85 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 158924927
• Molecular Formula: C103H134ClF9N32O15
• Molecular Weight: 2266.85 g/mol
• Exact Mass: 2265.03
• IUPAC Name: 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.CNCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H34F2N8O3.C24H30F2N8O4.C24H32F2N8O2.C19H17F3N6O4.C5H14N2.C3H3ClO.CH4O/c1-8-24(38)32-20-13-21(23(40-7)14-22(20)37(6)10-9-36(4)5)34-26-31-15-30-25(35-26)33-19-12-18(29)17(28)11-16(19)27(2,3)39;1-24(2,35)14-9-15(25)16(26)10-17(14)29-22-27-13-28-23(31-22)30-18-11-20(34(36)37)19(12-21(18)38-6)33(5)8-7-32(3)4;1-24(2,35)14-9-15(25)16(26)10-18(14)30-22-28-13-29-23(32-22)31-19-11-17(27)20(12-21(19)36-6)34(5)8-7-33(3)4;1-19(2,29)9-4-10(20)11(21)5-13(9)25-17-23-8-24-18(27-17)26-14-7-15(28(30)31)12(22)6-16(14)32-3;1-6-4-5-7(2)3;1-2-3(4)5;1-2/h8,11-15,39H,1,9-10H2,2-7H3,(H,32,38)(H2,30,31,33,34,35);9-13,35H,7-8H2,1-6H3,(H2,27,28,29,30,31);9-13,35H,7-8,27H2,1-6H3,(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: JIHVCXCCKUBLDB-UHFFFAOYSA-N
• XLogP: 15.46
• 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	2266.85
LogP ≤ 5	15.46
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-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (CID 158924927) is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

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

The canonical SMILES for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.CNCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.

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

The InChIKey is JIHVCXCCKUBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O3.C24H30F2N8O4.C24H32F2N8O2.C19H17F3N6O4.C5H14N2.C3H3ClO.CH4O/c1-8-24(38)32-20-13-21(23(40-7)14-22(20)37(6)10-9-36(4)5)34-26-31-15-30-25(35-26)33-19-12-18(29)17(28)11-16(19)27(2,3)39;1-24(2,35)14-9-15(25)16(26)10-17(14)29-22-27-13-28-23(31-22)30-18-11-20(34(36)37)19(12-21(18)38-6)33(5)8-7-32(3)4;1-24(2,35)14-9-15(25)16(26)10-18(14)30-22-28-13-29-23(32-22)31-19-11-17(27)20(12-21(19)36-6)34(5)8-7-33(3)4;1-19(2,29)9-4-10(20)11(21)5-13(9)25-17-23-8-24-18(27-17)26-14-7-15(28(30)31)12(22)6-16(14)32-3;1-6-4-5-7(2)3;1-2-3(4)5;1-2/h8,11-15,39H,1,9-10H2,2-7H3,(H,32,38)(H2,30,31,33,34,35);9-13,35H,7-8H2,1-6H3,(H2,27,28,29,30,31);9-13,35H,7-8,27H2,1-6H3,(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-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2266.85 g/mol, XLogP of 15.46, 44 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 158924927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).