2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane

C92H123Cl5F3N21O10 — CID 159952181

About 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane

2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane (PubChem CID 159952181) has the molecular formula C92H123Cl5F3N21O10 and a molecular weight of 1917.39 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane
• PubChem CID: 159952181
• Molecular Formula: C92H123Cl5F3N21O10
• Molecular Weight: 1917.39 g/mol
• Exact Mass: 1913.82
• IUPAC Name: 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane
• SMILES: C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](C)C[C@@H]1CN(C)C.COc1cc(N2C[C@@H](C)C[C@@H]2CN(C)C)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2C[C@@H](C)C[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.O=C(Cl)CCCl
• InChI: InChI=1S/C31H39ClFN7O3.C28H35ClFN7O4.C28H37ClFN7O2.C3H4Cl2O.2CH4/c1-8-29(41)36-24-14-25(27(43-7)15-26(24)40-16-18(2)11-19(40)17-39(5)6)37-30-34-10-9-28(38-30)35-23-13-21(32)22(33)12-20(23)31(3,4)42;1-16-9-17(15-35(4)5)36(14-16)23-13-25(41-6)22(12-24(23)37(39)40)33-27-31-8-7-26(34-27)32-21-11-19(29)20(30)10-18(21)28(2,3)38;1-16-9-17(15-36(4)5)37(14-16)24-13-25(39-6)23(12-21(24)31)34-27-32-8-7-26(35-27)33-22-11-19(29)20(30)10-18(22)28(2,3)38;4-2-1-3(5)6;;/h8-10,12-15,18-19,42H,1,11,16-17H2,2-7H3,(H,36,41)(H2,34,35,37,38);7-8,10-13,16-17,38H,9,14-15H2,1-6H3,(H2,31,32,33,34);7-8,10-13,16-17,38H,9,14-15,31H2,1-6H3,(H2,32,33,34,35);1-2H2;2*1H4/t18-,19+;2*16-,17+;;;/m000.../s1
• InChIKey: OCGJCRRGJQSTTP-HWNIMKEYSA-N
• XLogP: 19.57
• TPSA: 372.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.39
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane?

The IUPAC name of 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane (CID 159952181) is 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane.

What is the SMILES notation for 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane?

The canonical SMILES for 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane is C.C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@@H](C)C[C@@H]1CN(C)C.COc1cc(N2C[C@@H](C)C[C@@H]2CN(C)C)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.COc1cc(N2C[C@@H](C)C[C@@H]2CN(C)C)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-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane?

The InChIKey is OCGJCRRGJQSTTP-HWNIMKEYSA-N. The full InChI is InChI=1S/C31H39ClFN7O3.C28H35ClFN7O4.C28H37ClFN7O2.C3H4Cl2O.2CH4/c1-8-29(41)36-24-14-25(27(43-7)15-26(24)40-16-18(2)11-19(40)17-39(5)6)37-30-34-10-9-28(38-30)35-23-13-21(32)22(33)12-20(23)31(3,4)42;1-16-9-17(15-35(4)5)36(14-16)23-13-25(41-6)22(12-24(23)37(39)40)33-27-31-8-7-26(34-27)32-21-11-19(29)20(30)10-18(21)28(2,3)38;1-16-9-17(15-36(4)5)37(14-16)24-13-25(39-6)23(12-21(24)31)34-27-32-8-7-26(35-27)33-22-11-19(29)20(30)10-18(22)28(2,3)38;4-2-1-3(5)6;;/h8-10,12-15,18-19,42H,1,11,16-17H2,2-7H3,(H,36,41)(H2,34,35,37,38);7-8,10-13,16-17,38H,9,14-15H2,1-6H3,(H2,31,32,33,34);7-8,10-13,16-17,38H,9,14-15,31H2,1-6H3,(H2,32,33,34,35);1-2H2;2*1H4/t18-,19+;2*16-,17+;;;/m000.../s1.

What are the key properties of 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane?

2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane has a molecular weight of 1917.39 g/mol, XLogP of 19.57, 32 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-amino-4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[2-[4-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R,4S)-2-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;3-chloropropanoyl chloride;methane is sourced from PubChem (CID 159952181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).