5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C52H48BBrF2N10O2 — CID 158509410

About 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158509410) has the molecular formula C52H48BBrF2N10O2 and a molecular weight of 973.74 g/mol. Its IUPAC name is 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158509410
• Molecular Formula: C52H48BBrF2N10O2
• Molecular Weight: 973.74 g/mol
• Exact Mass: 972.32
• IUPAC Name: 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1(C)OB(c2ccc3cc(Cc4ccccc4)ncc3c2F)OC1(C)C.Cn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2F)c2c(N)ncnc21.Cn1cc(Br)c2c(N)ncnc21
• InChI: InChI=1S/C23H18FN5.C22H23BFNO2.C7H7BrN4/c1-29-12-19(20-22(25)27-13-28-23(20)29)17-8-7-15-10-16(26-11-18(15)21(17)24)9-14-5-3-2-4-6-14;1-21(2)22(3,4)27-23(26-21)19-11-10-16-13-17(25-14-18(16)20(19)24)12-15-8-6-5-7-9-15;1-12-2-4(8)5-6(9)10-3-11-7(5)12/h2-8,10-13H,9H2,1H3,(H2,25,27,28);5-11,13-14H,12H2,1-4H3;2-3H,1H3,(H2,9,10,11)
• InChIKey: HKWCBWGETXHKBN-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.74
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 158509410) is 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)OB(c2ccc3cc(Cc4ccccc4)ncc3c2F)OC1(C)C.Cn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2F)c2c(N)ncnc21.Cn1cc(Br)c2c(N)ncnc21.

What is the InChIKey of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HKWCBWGETXHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5.C22H23BFNO2.C7H7BrN4/c1-29-12-19(20-22(25)27-13-28-23(20)29)17-8-7-15-10-16(26-11-18(15)21(17)24)9-14-5-3-2-4-6-14;1-21(2)22(3,4)27-23(26-21)19-11-10-16-13-17(25-14-18(16)20(19)24)12-15-8-6-5-7-9-15;1-12-2-4(8)5-6(9)10-3-11-7(5)12/h2-8,10-13H,9H2,1H3,(H2,25,27,28);5-11,13-14H,12H2,1-4H3;2-3H,1H3,(H2,9,10,11).

What are the key properties of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 973.74 g/mol, XLogP of 10.07, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;3-benzyl-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158509410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).