5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile

C28H20N8O2 — CID 155309035

About 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile

5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile (PubChem CID 155309035) has the molecular formula C28H20N8O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile
• PubChem CID: 155309035
• Molecular Formula: C28H20N8O2
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.17
• IUPAC Name: 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile
• SMILES: Cc1ccnc(Oc2ccc(-c3c(-c4ccc(-c5cnc(C#N)o5)cc4)n(C)c4ncnc(N)c34)cc2)n1
• InChI: InChI=1S/C28H20N8O2/c1-16-11-12-31-28(35-16)37-20-9-7-18(8-10-20)23-24-26(30)33-15-34-27(24)36(2)25(23)19-5-3-17(4-6-19)21-14-32-22(13-29)38-21/h3-12,14-15H,1-2H3,(H2,30,33,34)
• InChIKey: OCDYCUAQPBNDKT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile?

The IUPAC name of 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile (CID 155309035) is 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile.

What is the SMILES notation for 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile?

The canonical SMILES for 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile is Cc1ccnc(Oc2ccc(-c3c(-c4ccc(-c5cnc(C#N)o5)cc4)n(C)c4ncnc(N)c34)cc2)n1.

What is the InChIKey of 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile?

The InChIKey is OCDYCUAQPBNDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O2/c1-16-11-12-31-28(35-16)37-20-9-7-18(8-10-20)23-24-26(30)33-15-34-27(24)36(2)25(23)19-5-3-17(4-6-19)21-14-32-22(13-29)38-21/h3-12,14-15H,1-2H3,(H2,30,33,34).

What are the key properties of 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile?

5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile has a molecular weight of 500.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile is sourced from PubChem (CID 155309035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).