5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C55H40F2N14O2 — CID 155310003

About 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155310003) has the molecular formula C55H40F2N14O2 and a molecular weight of 967.02 g/mol. Its IUPAC name is 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155310003
• Molecular Formula: C55H40F2N14O2
• Molecular Weight: 967.02 g/mol
• Exact Mass: 966.34
• IUPAC Name: 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3CCc3ccnc(Oc4ccc(-c5c(-c6cnc(C#C)c(C)c6C)n(C)c6ncnc(N)c56)cc4F)n3)cc2[nH]1
• InChI: InChI=1S/C55H40F2N14O2/c1-8-39-30(5)29(4)36(25-61-39)50-47(48-51(58)63-27-64-52(48)70(50)7)33-12-15-43(38(57)23-33)73-55-60-20-17-35(67-55)18-21-71-49(34-10-13-40-41(24-34)69-44(9-2)68-40)46(45-31(6)62-26-65-53(45)71)32-11-14-42(37(56)22-32)72-54-59-19-16-28(3)66-54/h1-2,10-17,19-20,22-27H,18,21H2,3-7H3,(H,68,69)(H2,58,63,64)
• InChIKey: JJBWGWXEWTYTHB-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 199.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.02
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155310003) is 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3CCc3ccnc(Oc4ccc(-c5c(-c6cnc(C#C)c(C)c6C)n(C)c6ncnc(N)c56)cc4F)n3)cc2[nH]1.

What is the InChIKey of 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is JJBWGWXEWTYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F2N14O2/c1-8-39-30(5)29(4)36(25-61-39)50-47(48-51(58)63-27-64-52(48)70(50)7)33-12-15-43(38(57)23-33)73-55-60-20-17-35(67-55)18-21-71-49(34-10-13-40-41(24-34)69-44(9-2)68-40)46(45-31(6)62-26-65-53(45)71)32-11-14-42(37(56)22-32)72-54-59-19-16-28(3)66-54/h1-2,10-17,19-20,22-27H,18,21H2,3-7H3,(H,68,69)(H2,58,63,64).

What are the key properties of 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 967.02 g/mol, XLogP of 10.12, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155310003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).