N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C138H155F7N28O18S — CID 159231252

About N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 159231252) has the molecular formula C138H155F7N28O18S and a molecular weight of 2658.99 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 159231252
• Molecular Formula: C138H155F7N28O18S
• Molecular Weight: 2658.99 g/mol
• Exact Mass: 2657.17
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(N)=O)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4SC[C@H]5CC(=O)N[C@H]54)c3)ncc2C)c1.COc1cccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H](C(=O)C=C(C)C)C3)n2)c1
• InChI: InChI=1S/C49H69N9O9S.C24H21FN4O2.C23H27F3N4O2.C21H18F3N5O2.C21H20N6O3/c1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47;1-4-11-31-20-10-6-9-19(14-20)28-24-26-15-21(25)23(29-24)27-18-8-5-7-17(13-18)22(30)12-16(2)3;1-14(2)10-20(31)15-6-4-7-16(11-15)28-21-19(23(24,25)26)13-27-22(30-21)29-17-8-5-9-18(12-17)32-3;1-3-16(30)8-13-4-6-14(7-5-13)27-19-18(21(22,23)24)12-26-20(29-19)28-15-9-17(31-2)11-25-10-15;1-3-18(28)24-13-6-4-7-14(10-13)25-20-17(19(22)29)12-23-21(27-20)26-15-8-5-9-16(11-15)30-2/h3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58);1,5-10,12-15H,11H2,2-3H3,(H2,26,27,28,29);5,8-10,12-13,15-16H,4,6-7,11H2,1-3H3,(H2,27,28,29,30);3-7,9-12H,1,8H2,2H3,(H2,26,27,28,29);3-12H,1H2,2H3,(H2,22,29)(H,24,28)(H2,23,25,26,27)/t36-,41-,47-;;15-,16+;;/m1.0../s1
• InChIKey: KSXUCRBMZMYZDJ-AAVNVCBXSA-N
• XLogP: 24.59
• TPSA: 604.83 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 40
• Rotatable Bonds: 65
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2658.99
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 159231252) is N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(N)=O)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4SC[C@H]5CC(=O)N[C@H]54)c3)ncc2C)c1.COc1cccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H](C(=O)C=C(C)C)C3)n2)c1.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The InChIKey is KSXUCRBMZMYZDJ-AAVNVCBXSA-N. The full InChI is InChI=1S/C49H69N9O9S.C24H21FN4O2.C23H27F3N4O2.C21H18F3N5O2.C21H20N6O3/c1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47;1-4-11-31-20-10-6-9-19(14-20)28-24-26-15-21(25)23(29-24)27-18-8-5-7-17(13-18)22(30)12-16(2)3;1-14(2)10-20(31)15-6-4-7-16(11-15)28-21-19(23(24,25)26)13-27-22(30-21)29-17-8-5-9-18(12-17)32-3;1-3-16(30)8-13-4-6-14(7-5-13)27-19-18(21(22,23)24)12-26-20(29-19)28-15-9-17(31-2)11-25-10-15;1-3-18(28)24-13-6-4-7-14(10-13)25-20-17(19(22)29)12-23-21(27-20)26-15-8-5-9-16(11-15)30-2/h3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58);1,5-10,12-15H,11H2,2-3H3,(H2,26,27,28,29);5,8-10,12-13,15-16H,4,6-7,11H2,1-3H3,(H2,27,28,29,30);3-7,9-12H,1,8H2,2H3,(H2,26,27,28,29);3-12H,1H2,2H3,(H2,22,29)(H,24,28)(H2,23,25,26,27)/t36-,41-,47-;;15-,16+;;/m1.0../s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 2658.99 g/mol, XLogP of 24.59, 65 rotatable bonds, 17 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 159231252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).