N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C84H60F3N21O4S — CID 155309818

About N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309818) has the molecular formula C84H60F3N21O4S and a molecular weight of 1516.61 g/mol. Its IUPAC name is N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309818
• Molecular Formula: C84H60F3N21O4S
• Molecular Weight: 1516.61 g/mol
• Exact Mass: 1515.48
• IUPAC Name: N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(CCn6c(-c7ccc(NC(=O)C(=C)C)cc7)c(-c7cnc(-c8ccc(F)cc8)s7)c7c(N)ncnc76)n5)c(F)c4)c4c(N)ncnc4n3CCc3ccnc(Oc4ccc(-c5c(-c6cc7nc(C#C)n(C)c7cc6OC)n(C)c6ncnc(N)c56)cc4F)n3)ccc2c1
• InChI: InChI=1S/C84H60F3N21O4S/c1-8-44-32-47-10-11-50(35-58(47)93-38-44)73-66(48-16-22-61(56(86)33-48)111-83-91-28-24-53(102-83)26-30-107-72(45-14-20-52(21-15-45)101-81(109)43(3)4)68(71-77(90)97-42-100-80(71)107)64-39-94-82(113-64)46-12-18-51(85)19-13-46)70-76(89)96-41-99-79(70)108(73)31-27-54-25-29-92-84(103-54)112-62-23-17-49(34-57(62)87)67-69-75(88)95-40-98-78(69)106(6)74(67)55-36-59-60(37-63(55)110-7)105(5)65(9-2)104-59/h1-2,10-25,28-29,32-42H,3,26-27,30-31H2,4-7H3,(H,101,109)(H2,88,95,98)(H2,89,96,99)(H2,90,97,100)
• InChIKey: JSUAXZVZLIWXKQ-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 322.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.61
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309818) is N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(CCn6c(-c7ccc(NC(=O)C(=C)C)cc7)c(-c7cnc(-c8ccc(F)cc8)s7)c7c(N)ncnc76)n5)c(F)c4)c4c(N)ncnc4n3CCc3ccnc(Oc4ccc(-c5c(-c6cc7nc(C#C)n(C)c7cc6OC)n(C)c6ncnc(N)c56)cc4F)n3)ccc2c1.

What is the InChIKey of N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is JSUAXZVZLIWXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60F3N21O4S/c1-8-44-32-47-10-11-50(35-58(47)93-38-44)73-66(48-16-22-61(56(86)33-48)111-83-91-28-24-53(102-83)26-30-107-72(45-14-20-52(21-15-45)101-81(109)43(3)4)68(71-77(90)97-42-100-80(71)107)64-39-94-82(113-64)46-12-18-51(85)19-13-46)70-76(89)96-41-99-79(70)108(73)31-27-54-25-29-92-84(103-54)112-62-23-17-49(34-57(62)87)67-69-75(88)95-40-98-78(69)106(6)74(67)55-36-59-60(37-63(55)110-7)105(5)65(9-2)104-59/h1-2,10-25,28-29,32-42H,3,26-27,30-31H2,4-7H3,(H,101,109)(H2,88,95,98)(H2,89,96,99)(H2,90,97,100).

What are the key properties of N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 1516.61 g/mol, XLogP of 15.32, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).