7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H25N7O — CID 170154552

About 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170154552) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 170154552
• Molecular Formula: C26H25N7O
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.21
• IUPAC Name: 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=C(C)CNc1ccc(-c2c(-c3ccc(-c4noc(C)n4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H25N7O/c1-15(2)13-28-20-11-9-18(10-12-20)23-21(22-24(27)29-14-30-26(22)33(23)4)17-5-7-19(8-6-17)25-31-16(3)34-32-25/h5-12,14,28H,1,13H2,2-4H3,(H2,27,29,30)
• InChIKey: BEWMESSIYMSYRU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 170154552) is 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C=C(C)CNc1ccc(-c2c(-c3ccc(-c4noc(C)n4)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BEWMESSIYMSYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-15(2)13-28-20-11-9-18(10-12-20)23-21(22-24(27)29-14-30-26(22)33(23)4)17-5-7-19(8-6-17)25-31-16(3)34-32-25/h5-12,14,28H,1,13H2,2-4H3,(H2,27,29,30).

What are the key properties of 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 451.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170154552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).