4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C26H29FN8OS — CID 163246886

About 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163246886) has the molecular formula C26H29FN8OS and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• PubChem CID: 163246886
• Molecular Formula: C26H29FN8OS
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• SMILES: Cc1cccc(C)c1-c1cc(Oc2cnc(N3CCN(C)CC3)c(F)c2)nc(NSc2cnn(C)c2)n1
• InChI: InChI=1S/C26H29FN8OS/c1-17-6-5-7-18(2)24(17)22-13-23(31-26(30-22)32-37-20-15-29-34(4)16-20)36-19-12-21(27)25(28-14-19)35-10-8-33(3)9-11-35/h5-7,12-16H,8-11H2,1-4H3,(H,30,31,32)
• InChIKey: YIXUNEMJJWGMAS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 84.23 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	520.64
LogP ≤ 5	4.69
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-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The IUPAC name of 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163246886) is 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The canonical SMILES for 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1cccc(C)c1-c1cc(Oc2cnc(N3CCN(C)CC3)c(F)c2)nc(NSc2cnn(C)c2)n1.

What is the InChIKey of 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The InChIKey is YIXUNEMJJWGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8OS/c1-17-6-5-7-18(2)24(17)22-13-23(31-26(30-22)32-37-20-15-29-34(4)16-20)36-19-12-21(27)25(28-14-19)35-10-8-33(3)9-11-35/h5-7,12-16H,8-11H2,1-4H3,(H,30,31,32).

What are the key properties of 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 520.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).