1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione

C22H28N8O4 — CID 67386325

About 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione

1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione (PubChem CID 67386325) has the molecular formula C22H28N8O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione
• PubChem CID: 67386325
• Molecular Formula: C22H28N8O4
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.22
• IUPAC Name: 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)C(=O)CCN2CCOCC2)cn1
• InChI: InChI=1S/C22H28N8O4/c23-21-24-13-15(14-25-21)18-16-1-4-30(19(16)27-22(26-18)29-7-11-34-12-8-29)20(32)17(31)2-3-28-5-9-33-10-6-28/h13-14H,1-12H2,(H2,23,24,25)
• InChIKey: LLEGBYMJNORHQK-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 139.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione?

The IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione (CID 67386325) is 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione.

What is the SMILES notation for 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione?

The canonical SMILES for 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3C(=O)C(=O)CCN2CCOCC2)cn1.

What is the InChIKey of 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione?

The InChIKey is LLEGBYMJNORHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O4/c23-21-24-13-15(14-25-21)18-16-1-4-30(19(16)27-22(26-18)29-7-11-34-12-8-29)20(32)17(31)2-3-28-5-9-33-10-6-28/h13-14H,1-12H2,(H2,23,24,25).

What are the key properties of 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione?

1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione has a molecular weight of 468.52 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-morpholin-4-ylbutane-1,2-dione is sourced from PubChem (CID 67386325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).