(E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

C158H154Cl3F2N25O10S5 — CID 159446392

About (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

(E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (PubChem CID 159446392) has the molecular formula C158H154Cl3F2N25O10S5 and a molecular weight of 2867.82 g/mol. Its IUPAC name is (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• PubChem CID: 159446392
• Molecular Formula: C158H154Cl3F2N25O10S5
• Molecular Weight: 2867.82 g/mol
• Exact Mass: 2863.99
• IUPAC Name: (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2c(Cl)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2c(Cl)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.COC[C@@H](Nc1ncnc2sc(-c3ccccc3)c(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c12)c1ccccc1.COC[C@@H](Nc1ncnc2sc(Cl)c(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c12)c1ccccc1
• InChI: InChI=1S/C39H36FN5O2S.C33H31ClFN5O2S.C33H33N5O2S.C27H28ClN5O2S.C26H26ClN5O2S/c1-45(2)21-11-20-34(46)43-32-19-10-17-30(23-32)35-36-38(41-26-42-39(36)48-37(35)29-15-7-4-8-16-29)44-33(28-13-5-3-6-14-28)25-47-24-27-12-9-18-31(40)22-27;1-40(2)16-8-15-28(41)38-26-14-7-12-24(18-26)29-30-32(36-21-37-33(30)43-31(29)34)39-27(23-10-4-3-5-11-23)20-42-19-22-9-6-13-25(35)17-22;1-38(2)19-11-18-28(39)36-26-17-10-16-25(20-26)29-30-32(37-27(21-40-3)23-12-6-4-7-13-23)34-22-35-33(30)41-31(29)24-14-8-5-9-15-24;1-33(2)14-8-13-22(34)31-20-12-7-11-19(15-20)23-24-26(29-17-30-27(24)36-25(23)28)32-21(16-35-3)18-9-5-4-6-10-18;1-32(2)13-7-12-21(34)30-19-11-6-10-18(14-19)22-23-25(28-16-29-26(23)35-24(22)27)31-20(15-33)17-8-4-3-5-9-17/h3-20,22-23,26,33H,21,24-25H2,1-2H3,(H,43,46)(H,41,42,44);3-15,17-18,21,27H,16,19-20H2,1-2H3,(H,38,41)(H,36,37,39);4-18,20,22,27H,19,21H2,1-3H3,(H,36,39)(H,34,35,37);4-13,15,17,21H,14,16H2,1-3H3,(H,31,34)(H,29,30,32);3-12,14,16,20,33H,13,15H2,1-2H3,(H,30,34)(H,28,29,31)/b20-11+;15-8+;18-11+;13-8+;12-7+/t33-;2*27-;21-;20-/m11111/s1
• InChIKey: LSUTYGCXIANEHW-OXJUYVJGSA-N
• XLogP: 34.13
• TPSA: 407.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 55
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2867.82
LogP ≤ 5	34.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (CID 159446392) is (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2c(Cl)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2c(Cl)sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.COC[C@@H](Nc1ncnc2sc(-c3ccccc3)c(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c12)c1ccccc1.COC[C@@H](Nc1ncnc2sc(Cl)c(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c12)c1ccccc1.

What is the InChIKey of (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The InChIKey is LSUTYGCXIANEHW-OXJUYVJGSA-N. The full InChI is InChI=1S/C39H36FN5O2S.C33H31ClFN5O2S.C33H33N5O2S.C27H28ClN5O2S.C26H26ClN5O2S/c1-45(2)21-11-20-34(46)43-32-19-10-17-30(23-32)35-36-38(41-26-42-39(36)48-37(35)29-15-7-4-8-16-29)44-33(28-13-5-3-6-14-28)25-47-24-27-12-9-18-31(40)22-27;1-40(2)16-8-15-28(41)38-26-14-7-12-24(18-26)29-30-32(36-21-37-33(30)43-31(29)34)39-27(23-10-4-3-5-11-23)20-42-19-22-9-6-13-25(35)17-22;1-38(2)19-11-18-28(39)36-26-17-10-16-25(20-26)29-30-32(37-27(21-40-3)23-12-6-4-7-13-23)34-22-35-33(30)41-31(29)24-14-8-5-9-15-24;1-33(2)14-8-13-22(34)31-20-12-7-11-19(15-20)23-24-26(29-17-30-27(24)36-25(23)28)32-21(16-35-3)18-9-5-4-6-10-18;1-32(2)13-7-12-21(34)30-19-11-6-10-18(14-19)22-23-25(28-16-29-26(23)35-24(22)27)31-20(15-33)17-8-4-3-5-9-17/h3-20,22-23,26,33H,21,24-25H2,1-2H3,(H,43,46)(H,41,42,44);3-15,17-18,21,27H,16,19-20H2,1-2H3,(H,38,41)(H,36,37,39);4-18,20,22,27H,19,21H2,1-3H3,(H,36,39)(H,34,35,37);4-13,15,17,21H,14,16H2,1-3H3,(H,31,34)(H,29,30,32);3-12,14,16,20,33H,13,15H2,1-2H3,(H,30,34)(H,28,29,31)/b20-11+;15-8+;18-11+;13-8+;12-7+/t33-;2*27-;21-;20-/m11111/s1.

What are the key properties of (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

(E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide has a molecular weight of 2867.82 g/mol, XLogP of 34.13, 55 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-chloro-4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 159446392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).