5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C58H38F2N14O2 — CID 155310034

About 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155310034) has the molecular formula C58H38F2N14O2 and a molecular weight of 1001.03 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155310034
• Molecular Formula: C58H38F2N14O2
• Molecular Weight: 1001.03 g/mol
• Exact Mass: 1000.33
• IUPAC Name: 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1cc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3CCc3ccnc(Oc4ccc(-c5c(-c6ccc7nc(C#C)ccc7c6)n(C)c6ncnc(N)c56)cc4F)n3)cc2cn1
• InChI: InChI=1S/C58H38F2N14O2/c1-5-39-13-9-33-23-36(10-14-44(33)71-39)51-47(49-53(61)66-29-68-55(49)73(51)4)34-11-15-46(42(59)26-34)76-58-64-21-18-41(72-58)19-22-74-52(37-8-7-32-25-40(6-2)65-28-38(32)24-37)48(50-54(62)67-30-69-56(50)74)35-12-16-45(43(60)27-35)75-57-63-20-17-31(3)70-57/h1-2,7-18,20-21,23-30H,19,22H2,3-4H3,(H2,61,66,68)(H2,62,67,69)
• InChIKey: ZCIDLTPHPVAFNB-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 209.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.03
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155310034) is 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3CCc3ccnc(Oc4ccc(-c5c(-c6ccc7nc(C#C)ccc7c6)n(C)c6ncnc(N)c56)cc4F)n3)cc2cn1.

What is the InChIKey of 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ZCIDLTPHPVAFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F2N14O2/c1-5-39-13-9-33-23-36(10-14-44(33)71-39)51-47(49-53(61)66-29-68-55(49)73(51)4)34-11-15-46(42(59)26-34)76-58-64-21-18-41(72-58)19-22-74-52(37-8-7-32-25-40(6-2)65-28-38(32)24-37)48(50-54(62)67-30-69-56(50)74)35-12-16-45(43(60)27-35)75-57-63-20-17-31(3)70-57/h1-2,7-18,20-21,23-30H,19,22H2,3-4H3,(H2,61,66,68)(H2,62,67,69).

What are the key properties of 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1001.03 g/mol, XLogP of 10.60, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155310034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).