6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine

C26H21BrFN7O3 — CID 170782695

About 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine

6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 170782695) has the molecular formula C26H21BrFN7O3 and a molecular weight of 578.40 g/mol. Its IUPAC name is 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 170782695
• Molecular Formula: C26H21BrFN7O3
• Molecular Weight: 578.40 g/mol
• Exact Mass: 577.09
• IUPAC Name: 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: Cc1ccnc(Oc2ccc(-n3c(-c4ccc(N)cc4OC4COC4)c(Br)c4ncnc(N)c43)cc2F)n1
• InChI: InChI=1S/C26H21BrFN7O3/c1-13-6-7-31-26(34-13)38-19-5-3-15(9-18(19)28)35-23(21(27)22-24(35)25(30)33-12-32-22)17-4-2-14(29)8-20(17)37-16-10-36-11-16/h2-9,12,16H,10-11,29H2,1H3,(H2,30,32,33)
• InChIKey: JIHLZYJLTWJILH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.40
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 170782695) is 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine is Cc1ccnc(Oc2ccc(-n3c(-c4ccc(N)cc4OC4COC4)c(Br)c4ncnc(N)c43)cc2F)n1.

What is the InChIKey of 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is JIHLZYJLTWJILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN7O3/c1-13-6-7-31-26(34-13)38-19-5-3-15(9-18(19)28)35-23(21(27)22-24(35)25(30)33-12-32-22)17-4-2-14(29)8-20(17)37-16-10-36-11-16/h2-9,12,16H,10-11,29H2,1H3,(H2,30,32,33).

What are the key properties of 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine?

6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 578.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-2-(oxetan-3-yloxy)phenyl]-7-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170782695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).