7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine

C25H19FN8O2 — CID 170782352

About 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine

7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine (PubChem CID 170782352) has the molecular formula C25H19FN8O2 and a molecular weight of 482.48 g/mol. Its IUPAC name is 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine
• PubChem CID: 170782352
• Molecular Formula: C25H19FN8O2
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.16
• IUPAC Name: 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine
• SMILES: Cc1ccnc(Oc2ccc(-n3c(-c4ccc(N)c5ncoc45)c(C)c4ncnc(N)c43)cc2F)n1
• InChI: InChI=1S/C25H19FN8O2/c1-12-7-8-29-25(33-12)36-18-6-3-14(9-16(18)26)34-21(13(2)19-22(34)24(28)31-10-30-19)15-4-5-17(27)20-23(15)35-11-32-20/h3-11H,27H2,1-2H3,(H2,28,30,31)
• InChIKey: DGZWMYADPZRONI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 143.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	4.73
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 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine?

The IUPAC name of 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine (CID 170782352) is 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine.

What is the SMILES notation for 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine?

The canonical SMILES for 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine is Cc1ccnc(Oc2ccc(-n3c(-c4ccc(N)c5ncoc45)c(C)c4ncnc(N)c43)cc2F)n1.

What is the InChIKey of 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine?

The InChIKey is DGZWMYADPZRONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8O2/c1-12-7-8-29-25(33-12)36-18-6-3-14(9-16(18)26)34-21(13(2)19-22(34)24(28)31-10-30-19)15-4-5-17(27)20-23(15)35-11-32-20/h3-11H,27H2,1-2H3,(H2,28,30,31).

What are the key properties of 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine?

7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine has a molecular weight of 482.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 170782352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).