4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine

C27H34N8O3S — CID 67385991

About 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine

4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine (PubChem CID 67385991) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
• PubChem CID: 67385991
• Molecular Formula: C27H34N8O3S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
• SMILES: CS(=O)(=O)N1CCN(CCc2ccc(N3CCc4c(-c5cncnc5)nc(N5CCOCC5)nc43)cc2)CC1
• InChI: InChI=1S/C27H34N8O3S/c1-39(36,37)34-12-10-32(11-13-34)8-6-21-2-4-23(5-3-21)35-9-7-24-25(22-18-28-20-29-19-22)30-27(31-26(24)35)33-14-16-38-17-15-33/h2-5,18-20H,6-17H2,1H3
• InChIKey: MZANJJRDXKXLAW-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 107.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine (CID 67385991) is 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine is CS(=O)(=O)N1CCN(CCc2ccc(N3CCc4c(-c5cncnc5)nc(N5CCOCC5)nc43)cc2)CC1.

What is the InChIKey of 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?

The InChIKey is MZANJJRDXKXLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-39(36,37)34-12-10-32(11-13-34)8-6-21-2-4-23(5-3-21)35-9-7-24-25(22-18-28-20-29-19-22)30-27(31-26(24)35)33-14-16-38-17-15-33/h2-5,18-20H,6-17H2,1H3.

What are the key properties of 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?

4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine has a molecular weight of 550.69 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-4-pyrimidin-5-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 67385991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).