N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C90H89ClF4N22O11 — CID 158570234

About N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158570234) has the molecular formula C90H89ClF4N22O11 and a molecular weight of 1766.29 g/mol. Its IUPAC name is N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158570234
• Molecular Formula: C90H89ClF4N22O11
• Molecular Weight: 1766.29 g/mol
• Exact Mass: 1764.67
• IUPAC Name: N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1
• InChI: InChI=1S/C25H25FN6O4.C22H21ClFN5O3.C22H22FN5O2.C21H21FN6O2/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-4-20(29)28(2)14-15-8-10-16(11-9-15)25-21-19(23)13-24-22(27-21)26-17-6-5-7-18(12-17)30-3;1-4-19(29)28(2)13-14-5-7-15(8-6-14)25-20-17(22)12-24-21(27-20)26-16-9-10-18(30-3)23-11-16/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);4-13H,1,14H2,2-3H3,(H2,24,25,26,27);4-12H,1,13H2,2-3H3,(H2,24,25,26,27)
• InChIKey: HRZIPVUSQARLRY-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 386.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.29
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158570234) is N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1.

What is the InChIKey of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HRZIPVUSQARLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4.C22H21ClFN5O3.C22H22FN5O2.C21H21FN6O2/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-4-20(29)28(2)14-15-8-10-16(11-9-15)25-21-19(23)13-24-22(27-21)26-17-6-5-7-18(12-17)30-3;1-4-19(29)28(2)13-14-5-7-15(8-6-14)25-20-17(22)12-24-21(27-20)26-16-9-10-18(30-3)23-11-16/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);4-13H,1,14H2,2-3H3,(H2,24,25,26,27);4-12H,1,13H2,2-3H3,(H2,24,25,26,27).

What are the key properties of N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1766.29 g/mol, XLogP of 16.28, 35 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158570234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).