(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)

C148H174N30O10S4 — CID 158334804

About (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)

(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one) (PubChem CID 158334804) has the molecular formula C148H174N30O10S4 and a molecular weight of 2661.49 g/mol. Its IUPAC name is (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one).

Molecular Properties

• Compound Name: (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)
• PubChem CID: 158334804
• Molecular Formula: C148H174N30O10S4
• Molecular Weight: 2661.49 g/mol
• Exact Mass: 2659.29
• IUPAC Name: (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)
• SMILES: C=CC(=O)Cc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)cc1.C=CC(=O)Cc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)nc1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4[nH]ccc4n3)cc2)CC1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)CC1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)CC1
• InChI: InChI=1S/C31H33N5O2S.C30H32N6O2S.C29H37N7O2.2C29H36N6O2S/c1-5-25(37)18-21-6-10-23(11-7-21)33-24-12-8-22(9-13-24)20(4)32-31-34-26-16-17-39-29(26)30(35-31)36-27(19(2)3)14-15-28(36)38;1-5-23(37)16-20-6-12-26(31-17-20)33-22-9-7-21(8-10-22)19(4)32-30-34-24-14-15-39-28(24)29(35-30)36-25(18(2)3)11-13-27(36)38;1-5-25(37)35-16-14-34(15-17-35)18-21-6-8-22(9-7-21)20(4)31-29-32-23-12-13-30-27(23)28(33-29)36-24(19(2)3)10-11-26(36)38;2*1-5-25(36)34-15-13-33(14-16-34)18-21-6-8-22(9-7-21)20(4)30-29-31-23-12-17-38-27(23)28(32-29)35-24(19(2)3)10-11-26(35)37/h5-13,16-17,19-20,27,33H,1,14-15,18H2,2-4H3,(H,32,34,35);5-10,12,14-15,17-19,25H,1,11,13,16H2,2-4H3,(H,31,33)(H,32,34,35);5-9,12-13,19-20,24,30H,1,10-11,14-18H2,2-4H3,(H,31,32,33);2*5-9,12,17,19-20,24H,1,10-11,13-16,18H2,2-4H3,(H,30,31,32)/t20-,27+;19-,25+;3*20-,24+/m00000/s1
• InChIKey: GQLIYTAKQFMCJY-RRZVNDNXSA-N
• XLogP: 27.31
• TPSA: 448.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 44
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2661.49
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	8
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 (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)?

The IUPAC name of (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one) (CID 158334804) is (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one).

What is the SMILES notation for (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)?

The canonical SMILES for (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one) is C=CC(=O)Cc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)cc1.C=CC(=O)Cc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)nc1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4[nH]ccc4n3)cc2)CC1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)CC1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)CC1.

What is the InChIKey of (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)?

The InChIKey is GQLIYTAKQFMCJY-RRZVNDNXSA-N. The full InChI is InChI=1S/C31H33N5O2S.C30H32N6O2S.C29H37N7O2.2C29H36N6O2S/c1-5-25(37)18-21-6-10-23(11-7-21)33-24-12-8-22(9-13-24)20(4)32-31-34-26-16-17-39-29(26)30(35-31)36-27(19(2)3)14-15-28(36)38;1-5-23(37)16-20-6-12-26(31-17-20)33-22-9-7-21(8-10-22)19(4)32-30-34-24-14-15-39-28(24)29(35-30)36-25(18(2)3)11-13-27(36)38;1-5-25(37)35-16-14-34(15-17-35)18-21-6-8-22(9-7-21)20(4)31-29-32-23-12-13-30-27(23)28(33-29)36-24(19(2)3)10-11-26(36)38;2*1-5-25(36)34-15-13-33(14-16-34)18-21-6-8-22(9-7-21)20(4)30-29-31-23-12-17-38-27(23)28(32-29)35-24(19(2)3)10-11-26(35)37/h5-13,16-17,19-20,27,33H,1,14-15,18H2,2-4H3,(H,32,34,35);5-10,12,14-15,17-19,25H,1,11,13,16H2,2-4H3,(H,31,33)(H,32,34,35);5-9,12-13,19-20,24,30H,1,10-11,14-18H2,2-4H3,(H,31,32,33);2*5-9,12,17,19-20,24H,1,10-11,13-16,18H2,2-4H3,(H,30,31,32)/t20-,27+;19-,25+;3*20-,24+/m00000/s1.

What are the key properties of (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one)?

(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one) has a molecular weight of 2661.49 g/mol, XLogP of 27.31, 44 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)anilino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[[5-(2-oxobut-3-enyl)-2-pyridinyl]amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one;bis((5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one) is sourced from PubChem (CID 158334804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).