4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile

C27H28N8OS — CID 163247497

About 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile

4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile (PubChem CID 163247497) has the molecular formula C27H28N8OS and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile
• PubChem CID: 163247497
• Molecular Formula: C27H28N8OS
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile
• SMILES: Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C#N
• InChI: InChI=1S/C27H28N8OS/c1-19-6-4-5-7-23(19)25-24(16-28)26(31-27(30-25)32-37-22-17-29-34(3)18-22)36-21-10-8-20(9-11-21)35-14-12-33(2)13-15-35/h4-11,17-18H,12-15H2,1-3H3,(H,30,31,32)
• InChIKey: IXRORKSPGUPBOE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 95.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile (CID 163247497) is 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C#N.

What is the InChIKey of 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile?

The InChIKey is IXRORKSPGUPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8OS/c1-19-6-4-5-7-23(19)25-24(16-28)26(31-27(30-25)32-37-22-17-29-34(3)18-22)36-21-10-8-20(9-11-21)35-14-12-33(2)13-15-35/h4-11,17-18H,12-15H2,1-3H3,(H,30,31,32).

What are the key properties of 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile?

4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile has a molecular weight of 512.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163247497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).