(E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

C145H147F6N39O10 — CID 157200251

About (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

(E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (PubChem CID 157200251) has the molecular formula C145H147F6N39O10 and a molecular weight of 2710.02 g/mol. Its IUPAC name is (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
• PubChem CID: 157200251
• Molecular Formula: C145H147F6N39O10
• Molecular Weight: 2710.02 g/mol
• Exact Mass: 2708.21
• IUPAC Name: (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
• SMILES: C=C(Cn1cccn1)C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)nc3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC5CC4CN5)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CCOCC4)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC[C@H](O)C4)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/Cn4cccn4)c3)ncc2F)c1
• InChI: InChI=1S/C26H28FN7O.2C25H27FN6O2.2C24H22FN7O.C21H21FN6O3/c1-17-5-2-6-18(11-17)31-25-23(27)15-29-26(33-25)32-20-8-3-7-19(12-20)30-24(35)9-4-10-34-16-21-13-22(34)14-28-21;1-17-5-2-6-18(13-17)29-24-22(26)15-27-25(31-24)30-20-8-3-7-19(14-20)28-23(34)9-4-11-32-12-10-21(33)16-32;1-18-5-2-6-19(15-18)29-24-22(26)17-27-25(31-24)30-21-8-3-7-20(16-21)28-23(33)9-4-10-32-11-13-34-14-12-32;1-16-6-3-7-18(12-16)28-22-21(25)14-26-24(31-22)30-20-9-4-8-19(13-20)29-23(33)17(2)15-32-11-5-10-27-32;1-17-6-2-7-18(14-17)29-23-21(25)16-26-24(31-23)30-20-9-3-8-19(15-20)28-22(33)10-4-12-32-13-5-11-27-32;1-3-18(29)25-14-5-4-6-15(11-14)26-20-17(22)13-24-21(28-20)27-16-7-8-19(23-12-16)31-10-9-30-2/h2-9,11-12,15,21-22,28H,10,13-14,16H2,1H3,(H,30,35)(H2,29,31,32,33);2-9,13-15,21,33H,10-12,16H2,1H3,(H,28,34)(H2,27,29,30,31);2-9,15-17H,10-14H2,1H3,(H,28,33)(H2,27,29,30,31);3-14H,2,15H2,1H3,(H,29,33)(H2,26,28,30,31);2-11,13-16H,12H2,1H3,(H,28,33)(H2,26,29,30,31);3-8,11-13H,1,9-10H2,2H3,(H,25,29)(H2,24,26,27,28)/b3*9-4+;;10-4+;/t;21-;;;;/m.0..../s1
• InChIKey: AQSGNHDZLCPSJN-JUXMIKJMSA-N
• XLogP: 25.42
• TPSA: 591.84 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 50
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2710.02
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

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 (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (CID 157200251) is (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is C=C(Cn1cccn1)C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)nc3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC5CC4CN5)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CCOCC4)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN4CC[C@H](O)C4)c3)ncc2F)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/Cn4cccn4)c3)ncc2F)c1.

What is the InChIKey of (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?

The InChIKey is AQSGNHDZLCPSJN-JUXMIKJMSA-N. The full InChI is InChI=1S/C26H28FN7O.2C25H27FN6O2.2C24H22FN7O.C21H21FN6O3/c1-17-5-2-6-18(11-17)31-25-23(27)15-29-26(33-25)32-20-8-3-7-19(12-20)30-24(35)9-4-10-34-16-21-13-22(34)14-28-21;1-17-5-2-6-18(13-17)29-24-22(26)15-27-25(31-24)30-20-8-3-7-19(14-20)28-23(34)9-4-11-32-12-10-21(33)16-32;1-18-5-2-6-19(15-18)29-24-22(26)17-27-25(31-24)30-21-8-3-7-20(16-21)28-23(33)9-4-10-32-11-13-34-14-12-32;1-16-6-3-7-18(12-16)28-22-21(25)14-26-24(31-22)30-20-9-4-8-19(13-20)29-23(33)17(2)15-32-11-5-10-27-32;1-17-6-2-7-18(14-17)29-23-21(25)16-26-24(31-23)30-20-9-3-8-19(15-20)28-22(33)10-4-12-32-13-5-11-27-32;1-3-18(29)25-14-5-4-6-15(11-14)26-20-17(22)13-24-21(28-20)27-16-7-8-19(23-12-16)31-10-9-30-2/h2-9,11-12,15,21-22,28H,10,13-14,16H2,1H3,(H,30,35)(H2,29,31,32,33);2-9,13-15,21,33H,10-12,16H2,1H3,(H,28,34)(H2,27,29,30,31);2-9,15-17H,10-14H2,1H3,(H,28,33)(H2,27,29,30,31);3-14H,2,15H2,1H3,(H,29,33)(H2,26,28,30,31);2-11,13-16H,12H2,1H3,(H,28,33)(H2,26,29,30,31);3-8,11-13H,1,9-10H2,2H3,(H,25,29)(H2,24,26,27,28)/b3*9-4+;;10-4+;/t;21-;;;;/m.0..../s1.

What are the key properties of (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?

(E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide has a molecular weight of 2710.02 g/mol, XLogP of 25.42, 50 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 157200251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).