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

C152H151ClF3N25O10S5 — CID 157285115

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

(E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (PubChem CID 157285115) has the molecular formula C152H151ClF3N25O10S5 and a molecular weight of 2740.83 g/mol. Its IUPAC name is (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• PubChem CID: 157285115
• Molecular Formula: C152H151ClF3N25O10S5
• Molecular Weight: 2740.83 g/mol
• Exact Mass: 2738.03
• IUPAC Name: (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(-c2sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3c2Cl)cc1.CN(C)C/C=C/C(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2csc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.COC[C@@H](Nc1ncnc2scc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c12)c1ccccc1
• InChI: InChI=1S/C33H31ClFN5O2S.2C33H32FN5O2S.C27H29N5O2S.C26H27N5O2S/c1-40(2)17-7-12-28(41)38-26-15-13-24(14-16-26)31-30(34)29-32(36-21-37-33(29)43-31)39-27(23-9-4-3-5-10-23)20-42-19-22-8-6-11-25(35)18-22;1-39(2)16-8-15-30(40)37-27-14-7-12-25(18-27)28-21-42-33-31(28)32(35-22-36-33)38-29(24-10-4-3-5-11-24)20-41-19-23-9-6-13-26(34)17-23;1-39(2)17-7-12-31(40)37-27-15-13-25(14-16-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-9-4-3-5-10-24)21-41-20-23-8-6-11-26(34)18-23;1-32(2)14-8-13-24(33)30-21-12-7-11-20(15-21)22-17-35-27-25(22)26(28-18-29-27)31-23(16-34-3)19-9-5-4-6-10-19;1-31(2)13-7-12-23(33)29-20-11-6-10-19(14-20)21-16-34-26-24(21)25(27-17-28-26)30-22(15-32)18-8-4-3-5-9-18/h3-16,18,21,27H,17,19-20H2,1-2H3,(H,38,41)(H,36,37,39);3-15,17-18,21-22,29H,16,19-20H2,1-2H3,(H,37,40)(H,35,36,38);3-16,18-19,22,29H,17,20-21H2,1-2H3,(H,37,40)(H,35,36,38);4-13,15,17-18,23H,14,16H2,1-3H3,(H,30,33)(H,28,29,31);3-12,14,16-17,22,32H,13,15H2,1-2H3,(H,29,33)(H,27,28,30)/b12-7+;15-8+;12-7+;13-8+;12-7+/t27-;2*29-;23-;22-/m11111/s1
• InChIKey: BADFCFCBOCRKRP-WXXVKINGSA-N
• XLogP: 31.20
• TPSA: 407.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 55
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2740.83
LogP ≤ 5	31.20
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-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide (CID 157285115) is (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide.

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

The canonical SMILES for (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(-c2sc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3c2Cl)cc1.CN(C)C/C=C/C(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)Nc1cccc(-c2csc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.COC[C@@H](Nc1ncnc2scc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c12)c1ccccc1.

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

The InChIKey is BADFCFCBOCRKRP-WXXVKINGSA-N. The full InChI is InChI=1S/C33H31ClFN5O2S.2C33H32FN5O2S.C27H29N5O2S.C26H27N5O2S/c1-40(2)17-7-12-28(41)38-26-15-13-24(14-16-26)31-30(34)29-32(36-21-37-33(29)43-31)39-27(23-9-4-3-5-10-23)20-42-19-22-8-6-11-25(35)18-22;1-39(2)16-8-15-30(40)37-27-14-7-12-25(18-27)28-21-42-33-31(28)32(35-22-36-33)38-29(24-10-4-3-5-11-24)20-41-19-23-9-6-13-26(34)17-23;1-39(2)17-7-12-31(40)37-27-15-13-25(14-16-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-9-4-3-5-10-24)21-41-20-23-8-6-11-26(34)18-23;1-32(2)14-8-13-24(33)30-21-12-7-11-20(15-21)22-17-35-27-25(22)26(28-18-29-27)31-23(16-34-3)19-9-5-4-6-10-19;1-31(2)13-7-12-23(33)29-20-11-6-10-19(14-20)21-16-34-26-24(21)25(27-17-28-26)30-22(15-32)18-8-4-3-5-9-18/h3-16,18,21,27H,17,19-20H2,1-2H3,(H,38,41)(H,36,37,39);3-15,17-18,21-22,29H,16,19-20H2,1-2H3,(H,37,40)(H,35,36,38);3-16,18-19,22,29H,17,20-21H2,1-2H3,(H,37,40)(H,35,36,38);4-13,15,17-18,23H,14,16H2,1-3H3,(H,30,33)(H,28,29,31);3-12,14,16-17,22,32H,13,15H2,1-2H3,(H,29,33)(H,27,28,30)/b12-7+;15-8+;12-7+;13-8+;12-7+/t27-;2*29-;23-;22-/m11111/s1.

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

(E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide has a molecular weight of 2740.83 g/mol, XLogP of 31.20, 55 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[5-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-methoxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 157285115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).