5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C31H38FN7OS — CID 163246983

About 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163246983) has the molecular formula C31H38FN7OS and a molecular weight of 575.76 g/mol. Its IUPAC name is 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• PubChem CID: 163246983
• Molecular Formula: C31H38FN7OS
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.28
• IUPAC Name: 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• SMILES: CCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1CC(C)C
• InChI: InChI=1S/C31H38FN7OS/c1-6-24-29(25-11-8-7-10-22(25)18-21(2)3)34-31(36-41-23-19-33-38(5)20-23)35-30(24)40-27-13-9-12-26(28(27)32)39-16-14-37(4)15-17-39/h7-13,19-21H,6,14-18H2,1-5H3,(H,34,35,36)
• InChIKey: YFMFILRDMJNMDU-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The IUPAC name of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163246983) is 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

What is the SMILES notation for 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The canonical SMILES for 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is CCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1CC(C)C.

What is the InChIKey of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The InChIKey is YFMFILRDMJNMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7OS/c1-6-24-29(25-11-8-7-10-22(25)18-21(2)3)34-31(36-41-23-19-33-38(5)20-23)35-30(24)40-27-13-9-12-26(28(27)32)39-16-14-37(4)15-17-39/h7-13,19-21H,6,14-18H2,1-5H3,(H,34,35,36).

What are the key properties of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 575.76 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).