(E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride

C60H83ClF4N18O9 — CID 157208472

About (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride

(E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride (PubChem CID 157208472) has the molecular formula C60H83ClF4N18O9 and a molecular weight of 1311.89 g/mol. Its IUPAC name is (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride.

Molecular Properties

• Compound Name: (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride
• PubChem CID: 157208472
• Molecular Formula: C60H83ClF4N18O9
• Molecular Weight: 1311.89 g/mol
• Exact Mass: 1310.62
• IUPAC Name: (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride
• SMILES: CN(C)C/C=C/C(=O)O.COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)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.Cl
• InChI: InChI=1S/C30H41F2N9O3.C24H30F2N8O4.C6H11NO2.ClH/c1-30(2,43)19-14-20(31)21(32)15-22(19)36-28-33-18-34-29(38-28)37-24-16-23(35-27(42)10-9-11-39(3)4)25(17-26(24)44-8)41(7)13-12-40(5)6;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;1-7(2)5-3-4-6(8)9;/h9-10,14-18,43H,11-13H2,1-8H3,(H,35,42)(H2,33,34,36,37,38);9-13,35H,7-8H2,1-6H3,(H2,27,28,29,30,31);3-4H,5H2,1-2H3,(H,8,9);1H/b10-9+;;4-3+
• InChIKey: XACJIQDEVNXGJV-KVGILPDUSA-N
• XLogP: 8.32
• TPSA: 313.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1311.89
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride?

The IUPAC name of (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride (CID 157208472) is (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride.

What is the SMILES notation for (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride?

The canonical SMILES for (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride is CN(C)C/C=C/C(=O)O.COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)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.Cl.

What is the InChIKey of (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride?

The InChIKey is XACJIQDEVNXGJV-KVGILPDUSA-N. The full InChI is InChI=1S/C30H41F2N9O3.C24H30F2N8O4.C6H11NO2.ClH/c1-30(2,43)19-14-20(31)21(32)15-22(19)36-28-33-18-34-29(38-28)37-24-16-23(35-27(42)10-9-11-39(3)4)25(17-26(24)44-8)41(7)13-12-40(5)6;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;1-7(2)5-3-4-6(8)9;/h9-10,14-18,43H,11-13H2,1-8H3,(H,35,42)(H2,33,34,36,37,38);9-13,35H,7-8H2,1-6H3,(H2,27,28,29,30,31);3-4H,5H2,1-2H3,(H,8,9);1H/b10-9+;;4-3+;.

What are the key properties of (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride?

(E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride has a molecular weight of 1311.89 g/mol, XLogP of 8.32, 28 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-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]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;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;hydrochloride is sourced from PubChem (CID 157208472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).