2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride

C114H134Cl5F13N28O14 — CID 159322951

About 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride

2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride (PubChem CID 159322951) has the molecular formula C114H134Cl5F13N28O14 and a molecular weight of 2544.75 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride
• PubChem CID: 159322951
• Molecular Formula: C114H134Cl5F13N28O14
• Molecular Weight: 2544.75 g/mol
• Exact Mass: 2540.89
• IUPAC Name: 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC(F)(F)C[C@@H]1CN(C)C.CN(C)C[C@H]1CC(F)(F)CN1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C30H35ClF3N7O3.C27H31ClF3N7O4.C27H33ClF3N7O2.C20H18ClF2N5O4.C7H14F2N2.C3H3ClO/c1-7-27(42)37-22-12-23(25(44-6)13-24(22)41-16-30(33,34)14-17(41)15-40(4)5)38-28-35-9-8-26(39-28)36-21-11-19(31)20(32)10-18(21)29(2,3)43;1-26(2,39)16-8-18(29)17(28)9-19(16)33-24-6-7-32-25(35-24)34-20-10-22(38(40)41)21(11-23(20)42-5)37-14-27(30,31)12-15(37)13-36(3)4;1-26(2,39)16-8-18(29)17(28)9-20(16)34-24-6-7-33-25(36-24)35-21-10-19(32)22(11-23(21)40-5)38-14-27(30,31)12-15(38)13-37(3)4;1-20(2,29)10-6-12(22)11(21)7-14(10)25-18-4-5-24-19(27-18)26-15-9-16(28(30)31)13(23)8-17(15)32-3;1-11(2)4-6-3-7(8,9)5-10-6;1-2-3(4)5/h7-13,17,43H,1,14-16H2,2-6H3,(H,37,42)(H2,35,36,38,39);6-11,15,39H,12-14H2,1-5H3,(H2,32,33,34,35);6-11,15,39H,12-14,32H2,1-5H3,(H2,33,34,35,36);4-9,29H,1-3H3,(H2,24,25,26,27);6,10H,3-5H2,1-2H3;2H,1H2/t17-;2*15-;;6-;/m111.1./s1
• InChIKey: LDZNENIBIUNEDY-IBICQKROSA-N
• XLogP: 23.44
• TPSA: 510.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2544.75
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

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-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride?

The IUPAC name of 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride (CID 159322951) is 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride?

The canonical SMILES for 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC(F)(F)C[C@@H]1CN(C)C.CN(C)C[C@H]1CC(F)(F)CN1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride?

The InChIKey is LDZNENIBIUNEDY-IBICQKROSA-N. The full InChI is InChI=1S/C30H35ClF3N7O3.C27H31ClF3N7O4.C27H33ClF3N7O2.C20H18ClF2N5O4.C7H14F2N2.C3H3ClO/c1-7-27(42)37-22-12-23(25(44-6)13-24(22)41-16-30(33,34)14-17(41)15-40(4)5)38-28-35-9-8-26(39-28)36-21-11-19(31)20(32)10-18(21)29(2,3)43;1-26(2,39)16-8-18(29)17(28)9-19(16)33-24-6-7-32-25(35-24)34-20-10-22(38(40)41)21(11-23(20)42-5)37-14-27(30,31)12-15(37)13-36(3)4;1-26(2,39)16-8-18(29)17(28)9-20(16)34-24-6-7-33-25(36-24)35-21-10-19(32)22(11-23(21)40-5)38-14-27(30,31)12-15(38)13-37(3)4;1-20(2,29)10-6-12(22)11(21)7-14(10)25-18-4-5-24-19(27-18)26-15-9-16(28(30)31)13(23)8-17(15)32-3;1-11(2)4-6-3-7(8,9)5-10-6;1-2-3(4)5/h7-13,17,43H,1,14-16H2,2-6H3,(H,37,42)(H2,35,36,38,39);6-11,15,39H,12-14H2,1-5H3,(H2,32,33,34,35);6-11,15,39H,12-14,32H2,1-5H3,(H2,33,34,35,36);4-9,29H,1-3H3,(H2,24,25,26,27);6,10H,3-5H2,1-2H3;2H,1H2/t17-;2*15-;;6-;/m111.1./s1.

What are the key properties of 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride?

2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride has a molecular weight of 2544.75 g/mol, XLogP of 23.44, 40 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;1-[(2R)-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine;prop-2-enoyl chloride is sourced from PubChem (CID 159322951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).