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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C136H149F10N31O18S — CID 160612219

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 160612219) has the molecular formula C136H149F10N31O18S and a molecular weight of 2727.93 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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 160612219
• Molecular Formula: C136H149F10N31O18S
• Molecular Weight: 2727.93 g/mol
• Exact Mass: 2726.13
• 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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Cc1ccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(=O)NC(C)(C)C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)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.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
• InChI: InChI=1S/C49H69N9O9S.C24H27N7O3.C22H18F4N4O2.C21H18F3N5O2.C20H17F3N6O2/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;1-6-19(32)27-15-8-7-9-16(12-15)28-21-18(22(33)31-24(2,3)4)14-26-23(30-21)29-17-10-11-20(34-5)25-13-17;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;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;1-3-16(30)26-12-5-4-6-13(9-12)27-18-15(20(21,22)23)11-25-19(29-18)28-14-7-8-17(31-2)24-10-14/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);6-14H,1H2,2-5H3,(H,27,32)(H,31,33)(H2,26,28,29,30);3-12H,1-2H3,(H2,27,28,29,30);3-7,9-12H,1,8H2,2H3,(H2,26,27,28,29);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/t36-,41-,47-;;;;/m1..../s1
• InChIKey: RFQCNBDCEGQALQ-DCVKPGAOSA-N
• XLogP: 25.06
• TPSA: 628.65 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 42
• Rotatable Bonds: 64
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.93
LogP ≤ 5	25.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 160612219) 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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Cc1ccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(=O)NC(C)(C)C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)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.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RFQCNBDCEGQALQ-DCVKPGAOSA-N. The full InChI is InChI=1S/C49H69N9O9S.C24H27N7O3.C22H18F4N4O2.C21H18F3N5O2.C20H17F3N6O2/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;1-6-19(32)27-15-8-7-9-16(12-15)28-21-18(22(33)31-24(2,3)4)14-26-23(30-21)29-17-10-11-20(34-5)25-13-17;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26;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;1-3-16(30)26-12-5-4-6-13(9-12)27-18-15(20(21,22)23)11-25-19(29-18)28-14-7-8-17(31-2)24-10-14/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);6-14H,1H2,2-5H3,(H,27,32)(H,31,33)(H2,26,28,29,30);3-12H,1-2H3,(H2,27,28,29,30);3-7,9-12H,1,8H2,2H3,(H2,26,27,28,29);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/t36-,41-,47-;;;;/m1..../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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2727.93 g/mol, XLogP of 25.06, 64 rotatable bonds, 18 hydrogen bond donors, and 42 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;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-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-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).