2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride

C111H142Cl5F5N32O14 — CID 159913613

About 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride

2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride (PubChem CID 159913613) has the molecular formula C111H142Cl5F5N32O14 and a molecular weight of 2420.82 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride
• PubChem CID: 159913613
• Molecular Formula: C111H142Cl5F5N32O14
• Molecular Weight: 2420.82 g/mol
• Exact Mass: 2416.97
• IUPAC Name: 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC[C@H]1CN(C)C.CN(C)C[C@@H]1CCCN1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCC[C@H]2CN(C)C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCC[C@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C29H36ClFN8O3.C26H32ClFN8O4.C26H34ClFN8O2.C19H17ClF2N6O4.C7H16N2.C3H3ClO.CH4/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39-10-8-9-17(39)15-38(4)5)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)35-8-6-7-15(35)13-34(3)4;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)36-8-6-7-15(36)13-35(3)4;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;1-9(2)6-7-4-3-5-8-7;1-2-3(4)5;/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;1H4/t17-;2*15-;;7-;;/m000.0../s1
• InChIKey: NXMLBPRRIKUFME-QALJFXKJSA-N
• XLogP: 20.68
• TPSA: 561.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 40
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.82
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

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-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride?

The IUPAC name of 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride (CID 159913613) is 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride?

The canonical SMILES for 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC[C@H]1CN(C)C.CN(C)C[C@@H]1CCCN1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCC[C@H]2CN(C)C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCC[C@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride?

The InChIKey is NXMLBPRRIKUFME-QALJFXKJSA-N. The full InChI is InChI=1S/C29H36ClFN8O3.C26H32ClFN8O4.C26H34ClFN8O2.C19H17ClF2N6O4.C7H16N2.C3H3ClO.CH4/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39-10-8-9-17(39)15-38(4)5)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)35-8-6-7-15(35)13-34(3)4;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)36-8-6-7-15(36)13-35(3)4;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;1-9(2)6-7-4-3-5-8-7;1-2-3(4)5;/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;1H4/t17-;2*15-;;7-;;/m000.0../s1.

What are the key properties of 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride?

2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride has a molecular weight of 2420.82 g/mol, XLogP of 20.68, 40 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-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]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159913613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).