2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride

C78H99Cl4F3N24O10 — CID 158321698

IUPAC2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1N.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H34ClFN8O3.C24H30ClFN8O4.C24H32ClFN8O2.C3H3ClO/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)33-19-12-17(28)18(29)11-16(19)27(2,3)39;1-24(2,35)14-9-16(26)15(25)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)14-9-16(26)15(25)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;1-2-3(4)5/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);2H,1H2/i4D3;2*3D3;
InChIKeyGOXSTXHTAWHIDG-JDGFAEMLSA-N
MW1740.67 g/mol
LogP13.71
Rot. Bonds37

About 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride

2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride (PubChem CID 158321698) has the molecular formula C78H99Cl4F3N24O10 and a molecular weight of 1740.67 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride
PubChem CID158321698
Molecular FormulaC78H99Cl4F3N24O10
Molecular Weight1740.67 g/mol
Exact Mass1737.72
IUPAC Name2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1N.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H34ClFN8O3.C24H30ClFN8O4.C24H32ClFN8O2.C3H3ClO/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)33-19-12-17(28)18(29)11-16(19)27(2,3)39;1-24(2,35)14-9-16(26)15(25)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)14-9-16(26)15(25)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;1-2-3(4)5/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);2H,1H2/i4D3;2*3D3;
InChIKeyGOXSTXHTAWHIDG-JDGFAEMLSA-N
XLogP13.71
TPSA411.34 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms119
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001740.67
LogP ≤ 513.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

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'}

Analyze 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride?
The IUPAC name of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride (CID 158321698) is 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride.
What is the SMILES notation for 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride?
The canonical SMILES for 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride is C=CC(=O)Cl.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1N.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride?
The InChIKey is GOXSTXHTAWHIDG-JDGFAEMLSA-N. The full InChI is InChI=1S/C27H34ClFN8O3.C24H30ClFN8O4.C24H32ClFN8O2.C3H3ClO/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)33-19-12-17(28)18(29)11-16(19)27(2,3)39;1-24(2,35)14-9-16(26)15(25)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)14-9-16(26)15(25)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;1-2-3(4)5/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);2H,1H2/i4D3;2*3D3;.
What are the key properties of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride?
2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride has a molecular weight of 1740.67 g/mol, XLogP of 13.71, 37 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-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]-4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;prop-2-enoyl chloride is sourced from PubChem (CID 158321698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).