N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one

C116H134N26O9S3 — CID 163453666

About N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one

N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 163453666) has the molecular formula C116H134N26O9S3 and a molecular weight of 2132.72 g/mol. Its IUPAC name is N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one
• PubChem CID: 163453666
• Molecular Formula: C116H134N26O9S3
• Molecular Weight: 2132.72 g/mol
• Exact Mass: 2131.00
• IUPAC Name: N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one
• SMILES: C=CC(=O)N1CCC(Nc2ccc([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)c4[nH]cnc4n3)cc2)CC1.C=CC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)nc2)cc1.C=CC(=O)Nc1ccc(Oc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)cc1
• InChI: InChI=1S/C30H31N5O3S.C29H31N7O2S.C29H36N6O2S.C28H36N8O2/c1-5-26(36)32-21-8-12-23(13-9-21)38-22-10-6-20(7-11-22)19(4)31-30-33-24-16-17-39-28(24)29(34-30)35-25(18(2)3)14-15-27(35)37;1-5-25(37)33-20-8-6-19(7-9-20)32-21-10-11-22(30-16-21)18(4)31-29-34-23-14-15-39-27(23)28(35-29)36-24(17(2)3)12-13-26(36)38;1-5-25(36)34-15-12-22(13-16-34)31-21-8-6-20(7-9-21)19(4)30-29-32-23-14-17-38-27(23)28(33-29)35-24(18(2)3)10-11-26(35)37;1-5-23(37)35-14-12-34(13-15-35)16-20-6-8-21(9-7-20)19(4)31-28-32-26-25(29-17-30-26)27(33-28)36-22(18(2)3)10-11-24(36)38/h5-13,16-19,25H,1,14-15H2,2-4H3,(H,32,36)(H,31,33,34);5-11,14-18,24,32H,1,12-13H2,2-4H3,(H,33,37)(H,31,34,35);5-9,14,17-19,22,24,31H,1,10-13,15-16H2,2-4H3,(H,30,32,33);5-9,17-19,22H,1,10-16H2,2-4H3,(H2,29,30,31,32,33)/t19-,25+;18-,24+;19-,24+;19-,22+/m0000/s1
• InChIKey: BIPURBQKYZOJTK-WHRBVRGCSA-N
• XLogP: 22.32
• TPSA: 409.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.72
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one?

The IUPAC name of N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one (CID 163453666) is N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one.

What is the SMILES notation for N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one?

The canonical SMILES for N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one is C=CC(=O)N1CCC(Nc2ccc([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)c4[nH]cnc4n3)cc2)CC1.C=CC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)nc2)cc1.C=CC(=O)Nc1ccc(Oc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)cc1.

What is the InChIKey of N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one?

The InChIKey is BIPURBQKYZOJTK-WHRBVRGCSA-N. The full InChI is InChI=1S/C30H31N5O3S.C29H31N7O2S.C29H36N6O2S.C28H36N8O2/c1-5-26(36)32-21-8-12-23(13-9-21)38-22-10-6-20(7-11-22)19(4)31-30-33-24-16-17-39-28(24)29(34-30)35-25(18(2)3)14-15-27(35)37;1-5-25(37)33-20-8-6-19(7-9-20)32-21-10-11-22(30-16-21)18(4)31-29-34-23-14-15-39-27(23)28(35-29)36-24(17(2)3)12-13-26(36)38;1-5-25(36)34-15-12-22(13-16-34)31-21-8-6-20(7-9-21)19(4)30-29-32-23-14-17-38-27(23)28(33-29)35-24(18(2)3)10-11-26(35)37;1-5-23(37)35-14-12-34(13-15-35)16-20-6-8-21(9-7-20)19(4)31-28-32-26-25(29-17-30-26)27(33-28)36-22(18(2)3)10-11-24(36)38/h5-13,16-19,25H,1,14-15H2,2-4H3,(H,32,36)(H,31,33,34);5-11,14-18,24,32H,1,12-13H2,2-4H3,(H,33,37)(H,31,34,35);5-9,14,17-19,22,24,31H,1,10-13,15-16H2,2-4H3,(H,30,32,33);5-9,17-19,22H,1,10-16H2,2-4H3,(H2,29,30,31,32,33)/t19-,25+;18-,24+;19-,24+;19-,22+/m0000/s1.

What are the key properties of N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one?

N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one has a molecular weight of 2132.72 g/mol, XLogP of 22.32, 34 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]phenoxy]phenyl]prop-2-enamide;N-[4-[[6-[(1S)-1-[[4-[(5R)-2-oxo-5-propan-2-ylpyrrolidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]amino]phenyl]prop-2-enamide;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 163453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).