2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride

C107H134Cl9FN32O15 — CID 157187492

About 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride

2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride (PubChem CID 157187492) has the molecular formula C107H134Cl9FN32O15 and a molecular weight of 2446.53 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride
• PubChem CID: 157187492
• Molecular Formula: C107H134Cl9FN32O15
• Molecular Weight: 2446.53 g/mol
• Exact Mass: 2440.79
• IUPAC Name: 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(Cl)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H]1CN(C)C.CN(C)C[C@H]1CCN1.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1
• InChI: InChI=1S/C28H34Cl2N8O3.C25H30Cl2N8O4.C25H32Cl2N8O2.C19H17Cl2FN6O4.C6H14N2.C3H3ClO.CH4O/c1-7-25(39)33-21-12-22(24(41-6)13-23(21)38-9-8-16(38)14-37(4)5)35-27-32-15-31-26(36-27)34-20-11-19(30)18(29)10-17(20)28(2,3)40;1-25(2,36)15-8-16(26)17(27)9-18(15)30-23-28-13-29-24(32-23)31-19-10-21(35(37)38)20(11-22(19)39-5)34-7-6-14(34)12-33(3)4;1-25(2,36)15-8-16(26)17(27)9-19(15)31-23-29-13-30-24(33-23)32-20-10-18(28)21(11-22(20)37-5)35-7-6-14(35)12-34(3)4;1-19(2,29)9-4-10(20)11(21)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(2)5-6-3-4-7-6;1-2-3(4)5;1-2/h7,10-13,15-16,40H,1,8-9,14H2,2-6H3,(H,33,39)(H2,31,32,34,35,36);8-11,13-14,36H,6-7,12H2,1-5H3,(H2,28,29,30,31,32);8-11,13-14,36H,6-7,12,28H2,1-5H3,(H2,29,30,31,32,33);4-8,29H,1-3H3,(H2,23,24,25,26,27);6-7H,3-5H2,1-2H3;2H,1H2;2H,1H3/t16-;2*14-;;6-;;/m111.1../s1
• InChIKey: APHGMSBSRQKFMI-TZDDHHPJSA-N
• XLogP: 20.15
• TPSA: 582.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2446.53
LogP ≤ 5	20.15
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-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

The IUPAC name of 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride (CID 157187492) is 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

The canonical SMILES for 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(Cl)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H]1CN(C)C.CN(C)C[C@H]1CCN1.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c(N)cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

The InChIKey is APHGMSBSRQKFMI-TZDDHHPJSA-N. The full InChI is InChI=1S/C28H34Cl2N8O3.C25H30Cl2N8O4.C25H32Cl2N8O2.C19H17Cl2FN6O4.C6H14N2.C3H3ClO.CH4O/c1-7-25(39)33-21-12-22(24(41-6)13-23(21)38-9-8-16(38)14-37(4)5)35-27-32-15-31-26(36-27)34-20-11-19(30)18(29)10-17(20)28(2,3)40;1-25(2,36)15-8-16(26)17(27)9-18(15)30-23-28-13-29-24(32-23)31-19-10-21(35(37)38)20(11-22(19)39-5)34-7-6-14(34)12-33(3)4;1-25(2,36)15-8-16(26)17(27)9-19(15)31-23-29-13-30-24(33-23)32-20-10-18(28)21(11-22(20)37-5)35-7-6-14(35)12-34(3)4;1-19(2,29)9-4-10(20)11(21)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(2)5-6-3-4-7-6;1-2-3(4)5;1-2/h7,10-13,15-16,40H,1,8-9,14H2,2-6H3,(H,33,39)(H2,31,32,34,35,36);8-11,13-14,36H,6-7,12H2,1-5H3,(H2,28,29,30,31,32);8-11,13-14,36H,6-7,12,28H2,1-5H3,(H2,29,30,31,32,33);4-8,29H,1-3H3,(H2,23,24,25,26,27);6-7H,3-5H2,1-2H3;2H,1H2;2H,1H3/t16-;2*14-;;6-;;/m111.1../s1.

What are the key properties of 2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

2-[2-[[4-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride has a molecular weight of 2446.53 g/mol, XLogP of 20.15, 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-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 157187492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).