3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide

C22H26N8O4S — CID 59244440

About 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide

3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 59244440) has the molecular formula C22H26N8O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
• PubChem CID: 59244440
• Molecular Formula: C22H26N8O4S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.18
• IUPAC Name: 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccc(S(=O)(=O)NCCO)c2)cn1
• InChI: InChI=1S/C22H26N8O4S/c23-21-24-13-15(14-25-21)19-18-4-6-30(20(18)28-22(27-19)29-7-10-34-11-8-29)16-2-1-3-17(12-16)35(32,33)26-5-9-31/h1-3,12-14,26,31H,4-11H2,(H2,23,24,25)
• InChIKey: QJGWZJKVIQSSPE-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 59244440) is 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide.

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

The canonical SMILES for 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccc(S(=O)(=O)NCCO)c2)cn1.

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

The InChIKey is QJGWZJKVIQSSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4S/c23-21-24-13-15(14-25-21)19-18-4-6-30(20(18)28-22(27-19)29-7-10-34-11-8-29)16-2-1-3-17(12-16)35(32,33)26-5-9-31/h1-3,12-14,26,31H,4-11H2,(H2,23,24,25).

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

3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 498.57 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 59244440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).