5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C24H28FN9O3S — CID 59244646

About 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 59244646) has the molecular formula C24H28FN9O3S and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 59244646
• Molecular Formula: C24H28FN9O3S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.20
• IUPAC Name: 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(S(=O)(=O)N3CCNCC3)cc2F)cn1
• InChI: InChI=1S/C24H28FN9O3S/c25-19-13-17(38(35,36)33-7-4-27-5-8-33)1-2-20(19)34-6-3-18-21(16-14-28-23(26)29-15-16)30-24(31-22(18)34)32-9-11-37-12-10-32/h1-2,13-15,27H,3-12H2,(H2,26,28,29)
• InChIKey: MBHCZKUCAMWSDD-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 142.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
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 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 59244646) is 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(S(=O)(=O)N3CCNCC3)cc2F)cn1.

What is the InChIKey of 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is MBHCZKUCAMWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O3S/c25-19-13-17(38(35,36)33-7-4-27-5-8-33)1-2-20(19)34-6-3-18-21(16-14-28-23(26)29-15-16)30-24(31-22(18)34)32-9-11-37-12-10-32/h1-2,13-15,27H,3-12H2,(H2,26,28,29).

What are the key properties of 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 541.61 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 59244646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).