4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide

C27H28N6O4 — CID 122297382

About 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide (PubChem CID 122297382) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide
• PubChem CID: 122297382
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide
• SMILES: Cc1nc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc(N2CCOCC2)n1
• InChI: InChI=1S/C27H28N6O4/c1-18-28-23(17-24(29-18)32-13-15-37-16-14-32)30-19-8-10-20(11-9-19)31-25(34)7-4-12-33-26(35)21-5-2-3-6-22(21)27(33)36/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,34)(H,28,29,30)
• InChIKey: UPLLXYOZGPAXSJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide (CID 122297382) is 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide is Cc1nc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc(N2CCOCC2)n1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide?

The InChIKey is UPLLXYOZGPAXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-18-28-23(17-24(29-18)32-13-15-37-16-14-32)30-19-8-10-20(11-9-19)31-25(34)7-4-12-33-26(35)21-5-2-3-6-22(21)27(33)36/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,34)(H,28,29,30).

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide?

4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide has a molecular weight of 500.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide is sourced from PubChem (CID 122297382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).