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

C107H142ClF9N32O15 — CID 159080602

About 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 159080602) has the molecular formula C107H142ClF9N32O15 and a molecular weight of 2322.96 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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 159080602
• Molecular Formula: C107H142ClF9N32O15
• Molecular Weight: 2322.96 g/mol
• Exact Mass: 2321.09
• IUPAC Name: 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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)(O)CC)n2)c(OC)cc1N(C)CCN(C)C.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1.CNCCN(C)C.CO
• InChI: InChI=1S/C28H36F2N8O3.C25H32F2N8O4.C25H34F2N8O2.C20H19F3N6O4.C5H14N2.C3H3ClO.CH4O/c1-8-25(39)33-21-14-22(24(41-7)15-23(21)38(6)11-10-37(4)5)35-27-32-16-31-26(36-27)34-20-13-19(30)18(29)12-17(20)28(3,40)9-2;1-7-25(2,36)15-10-16(26)17(27)11-18(15)30-23-28-14-29-24(32-23)31-19-12-21(35(37)38)20(13-22(19)39-6)34(5)9-8-33(3)4;1-7-25(2,36)15-10-16(26)17(27)11-19(15)31-23-29-14-30-24(33-23)32-20-12-18(28)21(13-22(20)37-6)35(5)9-8-34(3)4;1-4-20(2,30)10-5-11(21)12(22)6-14(10)26-18-24-9-25-19(28-18)27-15-8-16(29(31)32)13(23)7-17(15)33-3;1-6-4-5-7(2)3;1-2-3(4)5;1-2/h8,12-16,40H,1,9-11H2,2-7H3,(H,33,39)(H2,31,32,34,35,36);10-14,36H,7-9H2,1-6H3,(H2,28,29,30,31,32);10-14,36H,7-9,28H2,1-6H3,(H2,29,30,31,32,33);5-9,30H,4H2,1-3H3,(H2,24,25,26,27,28);6H,4-5H2,1-3H3;2H,1H2;2H,1H3
• InChIKey: KAUNNVIHERBDBX-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 582.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.96
LogP ≤ 5	17.02
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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (CID 159080602) is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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)(O)CC)n2)c(OC)cc1N(C)CCN(C)C.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1.CNCCN(C)C.CO.

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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is KAUNNVIHERBDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8O3.C25H32F2N8O4.C25H34F2N8O2.C20H19F3N6O4.C5H14N2.C3H3ClO.CH4O/c1-8-25(39)33-21-14-22(24(41-7)15-23(21)38(6)11-10-37(4)5)35-27-32-16-31-26(36-27)34-20-13-19(30)18(29)12-17(20)28(3,40)9-2;1-7-25(2,36)15-10-16(26)17(27)11-18(15)30-23-28-14-29-24(32-23)31-19-12-21(35(37)38)20(13-22(19)39-6)34(5)9-8-33(3)4;1-7-25(2,36)15-10-16(26)17(27)11-19(15)31-23-29-14-30-24(33-23)32-20-12-18(28)21(13-22(20)37-6)35(5)9-8-34(3)4;1-4-20(2,30)10-5-11(21)12(22)6-14(10)26-18-24-9-25-19(28-18)27-15-8-16(29(31)32)13(23)7-17(15)33-3;1-6-4-5-7(2)3;1-2-3(4)5;1-2/h8,12-16,40H,1,9-11H2,2-7H3,(H,33,39)(H2,31,32,34,35,36);10-14,36H,7-9H2,1-6H3,(H2,28,29,30,31,32);10-14,36H,7-9,28H2,1-6H3,(H2,29,30,31,32,33);5-9,30H,4H2,1-3H3,(H2,24,25,26,27,28);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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2322.96 g/mol, XLogP of 17.02, 48 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]butan-2-ol;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-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]butan-2-ol;methanol;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 159080602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).