(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate

C50H51F2N11O7 — CID 160980764

About (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate

(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate (PubChem CID 160980764) has the molecular formula C50H51F2N11O7 and a molecular weight of 956.02 g/mol. Its IUPAC name is (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
• PubChem CID: 160980764
• Molecular Formula: C50H51F2N11O7
• Molecular Weight: 956.02 g/mol
• Exact Mass: 955.39
• IUPAC Name: (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
• SMILES: COc1ccc(OC(=O)COc2nc3nc(C)cc(C)c3[nH]2)cc1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4nc(OCc5ccccc5)[nH]c4c3)ncnc2cn1
• InChI: InChI=1S/C33H34F2N8O3.C17H17N3O4/c34-33(35,11-4-5-13-43-14-16-45-17-15-43)12-10-30(44)42-29-19-25-28(20-36-29)37-22-38-31(25)39-24-8-9-26-27(18-24)41-32(40-26)46-21-23-6-2-1-3-7-23;1-10-8-11(2)18-16-15(10)19-17(20-16)23-9-14(21)24-13-6-4-12(22-3)5-7-13/h1-3,6-10,12,18-20,22H,4-5,11,13-17,21H2,(H,40,41)(H,36,42,44)(H,37,38,39);4-8H,9H2,1-3H3,(H,18,19,20)/b12-10+
• InChIKey: SZMFKGIPPBJTPM-VHPXAQPISA-N
• XLogP: 8.42
• TPSA: 216.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.02
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?

The IUPAC name of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate (CID 160980764) is (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate.

What is the SMILES notation for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?

The canonical SMILES for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate is COc1ccc(OC(=O)COc2nc3nc(C)cc(C)c3[nH]2)cc1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4nc(OCc5ccccc5)[nH]c4c3)ncnc2cn1.

What is the InChIKey of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?

The InChIKey is SZMFKGIPPBJTPM-VHPXAQPISA-N. The full InChI is InChI=1S/C33H34F2N8O3.C17H17N3O4/c34-33(35,11-4-5-13-43-14-16-45-17-15-43)12-10-30(44)42-29-19-25-28(20-36-29)37-22-38-31(25)39-24-8-9-26-27(18-24)41-32(40-26)46-21-23-6-2-1-3-7-23;1-10-8-11(2)18-16-15(10)19-17(20-16)23-9-14(21)24-13-6-4-12(22-3)5-7-13/h1-3,6-10,12,18-20,22H,4-5,11,13-17,21H2,(H,40,41)(H,36,42,44)(H,37,38,39);4-8H,9H2,1-3H3,(H,18,19,20)/b12-10+;.

What are the key properties of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate?

(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate has a molecular weight of 956.02 g/mol, XLogP of 8.42, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate is sourced from PubChem (CID 160980764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).