3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid

C21H21N5O3S — CID 59244525

About 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid

3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid (PubChem CID 59244525) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid.

Molecular Properties

• Compound Name: 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid
• PubChem CID: 59244525
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid
• SMILES: O=S(O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
• InChI: InChI=1S/C21H21N5O3S/c27-30(28)17-3-1-2-15(14-17)19-18-6-9-26(16-4-7-22-8-5-16)20(18)24-21(23-19)25-10-12-29-13-11-25/h1-5,7-8,14H,6,9-13H2,(H,27,28)
• InChIKey: VOSDLUMSIGUQBH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid?

The IUPAC name of 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid (CID 59244525) is 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid.

What is the SMILES notation for 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid?

The canonical SMILES for 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid is O=S(O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1.

What is the InChIKey of 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid?

The InChIKey is VOSDLUMSIGUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-30(28)17-3-1-2-15(14-17)19-18-6-9-26(16-4-7-22-8-5-16)20(18)24-21(23-19)25-10-12-29-13-11-25/h1-5,7-8,14H,6,9-13H2,(H,27,28).

What are the key properties of 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid?

3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid has a molecular weight of 423.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid is sourced from PubChem (CID 59244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).