3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline

C23H25N5O3S — CID 163802662

About 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline

3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline (PubChem CID 163802662) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline.

Molecular Properties

• Compound Name: 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline
• PubChem CID: 163802662
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline
• SMILES: CS(=O)(=O)c1ccc(N2CCc3c(-c4cccc(N)c4)nc(N4CCOCC4)nc32)cc1
• InChI: InChI=1S/C23H25N5O3S/c1-32(29,30)19-7-5-18(6-8-19)28-10-9-20-21(16-3-2-4-17(24)15-16)25-23(26-22(20)28)27-11-13-31-14-12-27/h2-8,15H,9-14,24H2,1H3
• InChIKey: NGINNRUGFCYCOG-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline (CID 163802662) is 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline.

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

The canonical SMILES for 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline is CS(=O)(=O)c1ccc(N2CCc3c(-c4cccc(N)c4)nc(N4CCOCC4)nc32)cc1.

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

The InChIKey is NGINNRUGFCYCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-32(29,30)19-7-5-18(6-8-19)28-10-9-20-21(16-3-2-4-17(24)15-16)25-23(26-22(20)28)27-11-13-31-14-12-27/h2-8,15H,9-14,24H2,1H3.

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

3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline has a molecular weight of 451.55 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-methylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]aniline is sourced from PubChem (CID 163802662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).