2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride

C111H144Cl5F5N32O15 — CID 157232362

About 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride

2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride (PubChem CID 157232362) has the molecular formula C111H144Cl5F5N32O15 and a molecular weight of 2438.84 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride
• PubChem CID: 157232362
• Molecular Formula: C111H144Cl5F5N32O15
• Molecular Weight: 2438.84 g/mol
• Exact Mass: 2434.99
• IUPAC Name: 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)C[C@@H]1CCCN1C.CNC[C@@H]1CCCN1C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)C[C@@H]2CCCN2C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)C[C@@H]2CCCN2C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.[H][H]
• InChI: InChI=1S/C29H36ClFN8O3.C26H32ClFN8O4.C26H34ClFN8O2.C19H17ClF2N6O4.C7H16N2.C3H3ClO.CH4O.H2/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39(5)15-17-9-8-10-38(17)4)36-28-33-16-32-27(37-28)35-21-12-19(30)20(31)11-18(21)29(2,3)41;1-26(2,37)16-9-18(28)17(27)10-19(16)31-24-29-14-30-25(33-24)32-20-11-22(36(38)39)21(12-23(20)40-5)35(4)13-15-7-6-8-34(15)3;1-26(2,37)16-9-18(28)17(27)10-20(16)32-24-30-14-31-25(34-24)33-21-11-19(29)22(12-23(21)38-5)36(4)13-15-7-6-8-35(15)3;1-19(2,29)9-4-11(21)10(20)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;1-8-6-7-4-3-5-9(7)2;1-2-3(4)5;1-2;/h7,11-14,16-17,41H,1,8-10,15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37);9-12,14-15,37H,6-8,13H2,1-5H3,(H2,29,30,31,32,33);9-12,14-15,37H,6-8,13,29H2,1-5H3,(H2,30,31,32,33,34);4-8,29H,1-3H3,(H2,23,24,25,26,27);7-8H,3-6H2,1-2H3;2H,1H2;2H,1H3;1H/t17-;2*15-;;7-;;;/m000.0.../s1
• InChIKey: AUFYGLFRTNYDIE-YYJPINBYSA-N
• XLogP: 19.89
• TPSA: 582.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2438.84
LogP ≤ 5	19.89
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-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride?

The IUPAC name of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride (CID 157232362) is 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride?

The canonical SMILES for 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)C[C@@H]1CCCN1C.CNC[C@@H]1CCCN1C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)C[C@@H]2CCCN2C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N(C)C[C@@H]2CCCN2C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.[H][H].

What is the InChIKey of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride?

The InChIKey is AUFYGLFRTNYDIE-YYJPINBYSA-N. The full InChI is InChI=1S/C29H36ClFN8O3.C26H32ClFN8O4.C26H34ClFN8O2.C19H17ClF2N6O4.C7H16N2.C3H3ClO.CH4O.H2/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39(5)15-17-9-8-10-38(17)4)36-28-33-16-32-27(37-28)35-21-12-19(30)20(31)11-18(21)29(2,3)41;1-26(2,37)16-9-18(28)17(27)10-19(16)31-24-29-14-30-25(33-24)32-20-11-22(36(38)39)21(12-23(20)40-5)35(4)13-15-7-6-8-34(15)3;1-26(2,37)16-9-18(28)17(27)10-20(16)32-24-30-14-31-25(34-24)33-21-11-19(29)22(12-23(21)38-5)36(4)13-15-7-6-8-35(15)3;1-19(2,29)9-4-11(21)10(20)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;1-8-6-7-4-3-5-9(7)2;1-2-3(4)5;1-2;/h7,11-14,16-17,41H,1,8-10,15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37);9-12,14-15,37H,6-8,13H2,1-5H3,(H2,29,30,31,32,33);9-12,14-15,37H,6-8,13,29H2,1-5H3,(H2,30,31,32,33,34);4-8,29H,1-3H3,(H2,23,24,25,26,27);7-8H,3-6H2,1-2H3;2H,1H2;2H,1H3;1H/t17-;2*15-;;7-;;;/m000.0.../s1.

What are the key properties of 2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride?

2-[2-[[4-[5-amino-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride has a molecular weight of 2438.84 g/mol, XLogP of 19.89, 40 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-2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide;2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;methanol;N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine;molecular hydrogen;prop-2-enoyl chloride is sourced from PubChem (CID 157232362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).