2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane

C142H168Cl8F21N35O17 — CID 161086140

IUPAC2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane
SMILESC.C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CN(C)[C@@H]1CCNC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c(NC(=O)CCCl)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.O=C(Cl)CCCl
InChIInChI=1S/C29H33Cl2F4N7O3.C29H32ClF4N7O3.C26H28ClF4N7O4.C26H30ClF4N7O2.C20H15ClF5N5O4.C6H14N2.C3H4Cl2O.3CH4/c1-28(44,29(33,34)35)17-11-19(32)18(31)12-20(17)37-25-6-9-36-27(40-25)39-22-13-21(38-26(43)5-8-30)23(14-24(22)45-4)42-10-7-16(15-42)41(2)3;1-6-26(42)37-21-13-22(24(44-5)14-23(21)41-10-8-16(15-41)40(3)4)38-27-35-9-7-25(39-27)36-20-12-18(30)19(31)11-17(20)28(2,43)29(32,33)34;1-25(39,26(29,30)31)15-9-17(28)16(27)10-18(15)33-23-5-7-32-24(35-23)34-19-11-21(38(40)41)20(12-22(19)42-4)37-8-6-14(13-37)36(2)3;1-25(39,26(29,30)31)15-9-17(28)16(27)10-19(15)34-23-5-7-33-24(36-23)35-20-11-18(32)21(12-22(20)40-4)38-8-6-14(13-38)37(2)3;1-19(32,20(24,25)26)9-5-11(22)10(21)6-13(9)28-17-3-4-27-18(30-17)29-14-8-15(31(33)34)12(23)7-16(14)35-2;1-8(2)6-3-4-7-5-6;4-2-1-3(5)6;;;/h6,9,11-14,16,44H,5,7-8,10,15H2,1-4H3,(H,38,43)(H2,36,37,39,40);6-7,9,11-14,16,43H,1,8,10,15H2,2-5H3,(H,37,42)(H2,35,36,38,39);5,7,9-12,14,39H,6,8,13H2,1-4H3,(H2,32,33,34,35);5,7,9-12,14,39H,6,8,13,32H2,1-4H3,(H2,33,34,35,36);3-8,32H,1-2H3,(H2,27,28,29,30);6-7H,3-5H2,1-2H3;1-2H2;3*1H4/t2*16-,28?;2*14-,25?;;6-;;;;/m1111.1..../s1
InChIKeyUGNPPKSHUWPKEB-XNHBDEIDSA-N
MW3319.72 g/mol
LogP31.66
Rot. Bonds48

About 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane

2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane (PubChem CID 161086140) has the molecular formula C142H168Cl8F21N35O17 and a molecular weight of 3319.72 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane.

Molecular Properties

Compound Name2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane
PubChem CID161086140
Molecular FormulaC142H168Cl8F21N35O17
Molecular Weight3319.72 g/mol
Exact Mass3314.05
IUPAC Name2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane
SMILESC.C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CN(C)[C@@H]1CCNC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c(NC(=O)CCCl)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.O=C(Cl)CCCl
InChIInChI=1S/C29H33Cl2F4N7O3.C29H32ClF4N7O3.C26H28ClF4N7O4.C26H30ClF4N7O2.C20H15ClF5N5O4.C6H14N2.C3H4Cl2O.3CH4/c1-28(44,29(33,34)35)17-11-19(32)18(31)12-20(17)37-25-6-9-36-27(40-25)39-22-13-21(38-26(43)5-8-30)23(14-24(22)45-4)42-10-7-16(15-42)41(2)3;1-6-26(42)37-21-13-22(24(44-5)14-23(21)41-10-8-16(15-41)40(3)4)38-27-35-9-7-25(39-27)36-20-12-18(30)19(31)11-17(20)28(2,43)29(32,33)34;1-25(39,26(29,30)31)15-9-17(28)16(27)10-18(15)33-23-5-7-32-24(35-23)34-19-11-21(38(40)41)20(12-22(19)42-4)37-8-6-14(13-37)36(2)3;1-25(39,26(29,30)31)15-9-17(28)16(27)10-19(15)34-23-5-7-33-24(36-23)35-20-11-18(32)21(12-22(20)40-4)38-8-6-14(13-38)37(2)3;1-19(32,20(24,25)26)9-5-11(22)10(21)6-13(9)28-17-3-4-27-18(30-17)29-14-8-15(31(33)34)12(23)7-16(14)35-2;1-8(2)6-3-4-7-5-6;4-2-1-3(5)6;;;/h6,9,11-14,16,44H,5,7-8,10,15H2,1-4H3,(H,38,43)(H2,36,37,39,40);6-7,9,11-14,16,43H,1,8,10,15H2,2-5H3,(H,37,42)(H2,35,36,38,39);5,7,9-12,14,39H,6,8,13H2,1-4H3,(H2,32,33,34,35);5,7,9-12,14,39H,6,8,13,32H2,1-4H3,(H2,33,34,35,36);3-8,32H,1-2H3,(H2,27,28,29,30);6-7H,3-5H2,1-2H3;1-2H2;3*1H4/t2*16-,28?;2*14-,25?;;6-;;;;/m1111.1..../s1
InChIKeyUGNPPKSHUWPKEB-XNHBDEIDSA-N
XLogP31.66
TPSA625.26 Ų
H-Bond Donors19
H-Bond Acceptors48
Rotatable Bonds48
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003319.72
LogP ≤ 531.66
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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'}

Analyze 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane?
The IUPAC name of 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane (CID 161086140) is 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane.
What is the SMILES notation for 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane?
The canonical SMILES for 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane is C.C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(O)C(F)(F)F)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CN(C)[C@@H]1CCNC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c(NC(=O)CCCl)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1.O=C(Cl)CCCl.
What is the InChIKey of 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane?
The InChIKey is UGNPPKSHUWPKEB-XNHBDEIDSA-N. The full InChI is InChI=1S/C29H33Cl2F4N7O3.C29H32ClF4N7O3.C26H28ClF4N7O4.C26H30ClF4N7O2.C20H15ClF5N5O4.C6H14N2.C3H4Cl2O.3CH4/c1-28(44,29(33,34)35)17-11-19(32)18(31)12-20(17)37-25-6-9-36-27(40-25)39-22-13-21(38-26(43)5-8-30)23(14-24(22)45-4)42-10-7-16(15-42)41(2)3;1-6-26(42)37-21-13-22(24(44-5)14-23(21)41-10-8-16(15-41)40(3)4)38-27-35-9-7-25(39-27)36-20-12-18(30)19(31)11-17(20)28(2,43)29(32,33)34;1-25(39,26(29,30)31)15-9-17(28)16(27)10-18(15)33-23-5-7-32-24(35-23)34-19-11-21(38(40)41)20(12-22(19)42-4)37-8-6-14(13-37)36(2)3;1-25(39,26(29,30)31)15-9-17(28)16(27)10-19(15)34-23-5-7-33-24(36-23)35-20-11-18(32)21(12-22(20)40-4)38-8-6-14(13-38)37(2)3;1-19(32,20(24,25)26)9-5-11(22)10(21)6-13(9)28-17-3-4-27-18(30-17)29-14-8-15(31(33)34)12(23)7-16(14)35-2;1-8(2)6-3-4-7-5-6;4-2-1-3(5)6;;;/h6,9,11-14,16,44H,5,7-8,10,15H2,1-4H3,(H,38,43)(H2,36,37,39,40);6-7,9,11-14,16,43H,1,8,10,15H2,2-5H3,(H,37,42)(H2,35,36,38,39);5,7,9-12,14,39H,6,8,13H2,1-4H3,(H2,32,33,34,35);5,7,9-12,14,39H,6,8,13,32H2,1-4H3,(H2,33,34,35,36);3-8,32H,1-2H3,(H2,27,28,29,30);6-7H,3-5H2,1-2H3;1-2H2;3*1H4/t2*16-,28?;2*14-,25?;;6-;;;;/m1111.1..../s1.
What are the key properties of 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane?
2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane has a molecular weight of 3319.72 g/mol, XLogP of 31.66, 48 rotatable bonds, 19 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]propanamide;2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3R)-N,N-dimethylpyrrolidin-3-amine;methane is sourced from PubChem (CID 161086140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).