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

C115H146Cl5F5N28O15 — CID 158404369

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

2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride (PubChem CID 158404369) has the molecular formula C115H146Cl5F5N28O15 and a molecular weight of 2432.87 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride
• PubChem CID: 158404369
• Molecular Formula: C115H146Cl5F5N28O15
• Molecular Weight: 2432.87 g/mol
• Exact Mass: 2428.99
• IUPAC Name: 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;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[C@@H](CN(C)C)C1.CN(C)C[C@@H]1CCNC1.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H](CN(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H](CN(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C30H37ClFN7O3.C27H33ClFN7O4.C27H35ClFN7O2.C20H18ClF2N5O4.C7H16N2.C3H3ClO.CH4O/c1-7-28(40)35-23-14-24(26(42-6)15-25(23)39-11-9-18(17-39)16-38(4)5)36-29-33-10-8-27(37-29)34-22-13-20(31)21(32)12-19(22)30(2,3)41;1-27(2,37)17-10-19(29)18(28)11-20(17)31-25-6-8-30-26(33-25)32-21-12-23(36(38)39)22(13-24(21)40-5)35-9-7-16(15-35)14-34(3)4;1-27(2,37)17-10-19(29)18(28)11-21(17)32-25-6-8-31-26(34-25)33-22-12-20(30)23(13-24(22)38-5)36-9-7-16(15-36)14-35(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;1-9(2)6-7-3-4-8-5-7;1-2-3(4)5;1-2/h7-8,10,12-15,18,41H,1,9,11,16-17H2,2-6H3,(H,35,40)(H2,33,34,36,37);6,8,10-13,16,37H,7,9,14-15H2,1-5H3,(H2,30,31,32,33);6,8,10-13,16,37H,7,9,14-15,30H2,1-5H3,(H2,31,32,33,34);4-9,29H,1-3H3,(H2,24,25,26,27);7-8H,3-6H2,1-2H3;2H,1H2;2H,1H3/t18-;2*16-;;7-;;/m000.1../s1
• InChIKey: GYMNOMKBJTVXSP-OQLWMMDVSA-N
• XLogP: 21.50
• TPSA: 530.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2432.87
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

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

The IUPAC name of 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride (CID 158404369) is 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride.

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

The canonical SMILES for 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;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[C@@H](CN(C)C)C1.CN(C)C[C@@H]1CCNC1.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H](CN(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H](CN(C)C)C2)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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride?

The InChIKey is GYMNOMKBJTVXSP-OQLWMMDVSA-N. The full InChI is InChI=1S/C30H37ClFN7O3.C27H33ClFN7O4.C27H35ClFN7O2.C20H18ClF2N5O4.C7H16N2.C3H3ClO.CH4O/c1-7-28(40)35-23-14-24(26(42-6)15-25(23)39-11-9-18(17-39)16-38(4)5)36-29-33-10-8-27(37-29)34-22-13-20(31)21(32)12-19(22)30(2,3)41;1-27(2,37)17-10-19(29)18(28)11-20(17)31-25-6-8-30-26(33-25)32-21-12-23(36(38)39)22(13-24(21)40-5)35-9-7-16(15-35)14-34(3)4;1-27(2,37)17-10-19(29)18(28)11-21(17)32-25-6-8-31-26(34-25)33-22-12-20(30)23(13-24(22)38-5)36-9-7-16(15-36)14-35(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;1-9(2)6-7-3-4-8-5-7;1-2-3(4)5;1-2/h7-8,10,12-15,18,41H,1,9,11,16-17H2,2-6H3,(H,35,40)(H2,33,34,36,37);6,8,10-13,16,37H,7,9,14-15H2,1-5H3,(H2,30,31,32,33);6,8,10-13,16,37H,7,9,14-15,30H2,1-5H3,(H2,31,32,33,34);4-9,29H,1-3H3,(H2,24,25,26,27);7-8H,3-6H2,1-2H3;2H,1H2;2H,1H3/t18-;2*16-;;7-;;/m000.1../s1.

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

2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride has a molecular weight of 2432.87 g/mol, XLogP of 21.50, 40 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-amino-4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-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-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]methanamine;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 158404369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).