4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

C29H28N8O3 — CID 155309923

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (PubChem CID 155309923) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• PubChem CID: 155309923
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)Cc4nc(C)no4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H28N8O3/c1-16(2)28(38)34-21-12-10-19(11-13-21)25-23(24-26(30)31-15-32-27(24)37(25)5)18-6-8-20(9-7-18)29(39)36(4)14-22-33-17(3)35-40-22/h6-13,15H,1,14H2,2-5H3,(H,34,38)(H2,30,31,32)
• InChIKey: ITOAUJDRSUKVJK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 145.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (CID 155309923) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

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

The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)Cc4nc(C)no4)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is ITOAUJDRSUKVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-16(2)28(38)34-21-12-10-19(11-13-21)25-23(24-26(30)31-15-32-27(24)37(25)5)18-6-8-20(9-7-18)29(39)36(4)14-22-33-17(3)35-40-22/h6-13,15H,1,14H2,2-5H3,(H,34,38)(H2,30,31,32).

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

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide has a molecular weight of 536.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 155309923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).