2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane

C112H143Cl6F5N28O14 — CID 158180826

About 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane

2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane (PubChem CID 158180826) has the molecular formula C112H143Cl6F5N28O14 and a molecular weight of 2413.27 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane
• PubChem CID: 158180826
• Molecular Formula: C112H143Cl6F5N28O14
• Molecular Weight: 2413.27 g/mol
• Exact Mass: 2408.94
• IUPAC Name: 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane
• SMILES: C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)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)(C)O)n1.COc1cc(N2CC[C@H](N(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC[C@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.O=C(Cl)CCCl
• InChI: InChI=1S/C29H35ClFN7O3.C26H31ClFN7O4.C26H33ClFN7O2.C20H18ClF2N5O4.C6H14N2.C3H4Cl2O.2CH4/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40;1-26(2,36)16-10-18(28)17(27)11-19(16)30-24-6-8-29-25(32-24)31-20-12-22(35(37)38)21(13-23(20)39-5)34-9-7-15(14-34)33(3)4;1-26(2,36)16-10-18(28)17(27)11-20(16)31-24-6-8-30-25(33-24)32-21-12-19(29)22(13-23(21)37-5)35-9-7-15(14-35)34(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;1-8(2)6-3-4-7-5-6;4-2-1-3(5)6;;/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36);6,8,10-13,15,36H,7,9,14H2,1-5H3,(H2,29,30,31,32);6,8,10-13,15,36H,7,9,14,29H2,1-5H3,(H2,30,31,32,33);4-9,29H,1-3H3,(H2,24,25,26,27);6-7H,3-5H2,1-2H3;1-2H2;2*1H4/t17-;2*15-;;6-;;;/m000.0.../s1
• InChIKey: FYOLEIACAWNOIR-KUSUYQHISA-N
• XLogP: 22.62
• TPSA: 510.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 37
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.27
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane?

The IUPAC name of 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane (CID 158180826) is 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane.

What is the SMILES notation for 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane?

The canonical SMILES for 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane is C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)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)(C)O)n1.COc1cc(N2CC[C@H](N(C)C)C2)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2CC[C@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.O=C(Cl)CCCl.

What is the InChIKey of 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane?

The InChIKey is FYOLEIACAWNOIR-KUSUYQHISA-N. The full InChI is InChI=1S/C29H35ClFN7O3.C26H31ClFN7O4.C26H33ClFN7O2.C20H18ClF2N5O4.C6H14N2.C3H4Cl2O.2CH4/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40;1-26(2,36)16-10-18(28)17(27)11-19(16)30-24-6-8-29-25(32-24)31-20-12-22(35(37)38)21(13-23(20)39-5)34-9-7-15(14-34)33(3)4;1-26(2,36)16-10-18(28)17(27)11-20(16)31-24-6-8-30-25(33-24)32-21-12-19(29)22(13-23(21)37-5)35-9-7-15(14-35)34(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;1-8(2)6-3-4-7-5-6;4-2-1-3(5)6;;/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36);6,8,10-13,15,36H,7,9,14H2,1-5H3,(H2,29,30,31,32);6,8,10-13,15,36H,7,9,14,29H2,1-5H3,(H2,30,31,32,33);4-9,29H,1-3H3,(H2,24,25,26,27);6-7H,3-5H2,1-2H3;1-2H2;2*1H4/t17-;2*15-;;6-;;;/m000.0.../s1.

What are the key properties of 2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane?

2-[2-[[2-[5-amino-4-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane has a molecular weight of 2413.27 g/mol, XLogP of 22.62, 37 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-[(3S)-3-(dimethylamino)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)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)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;(3S)-N,N-dimethylpyrrolidin-3-amine;methane is sourced from PubChem (CID 158180826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).