4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine

C29H34FN7OS — CID 87361346

About 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine

4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 87361346) has the molecular formula C29H34FN7OS and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 87361346
• Molecular Formula: C29H34FN7OS
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.25
• IUPAC Name: 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: CCNc1nc(-c2cc(C)cc(OCC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C29H34FN7OS/c1-5-31-29-35-26(20-15-19(3)16-22(17-20)38-6-2)27(39-29)24-9-10-32-28(34-24)33-21-7-8-25(23(30)18-21)37-13-11-36(4)12-14-37/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,31,35)(H,32,33,34)
• InChIKey: KZFGPUUMNCVLLN-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 87361346) is 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine is CCNc1nc(-c2cc(C)cc(OCC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)s1.

What is the InChIKey of 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is KZFGPUUMNCVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7OS/c1-5-31-29-35-26(20-15-19(3)16-22(17-20)38-6-2)27(39-29)24-9-10-32-28(34-24)33-21-7-8-25(23(30)18-21)37-13-11-36(4)12-14-37/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,31,35)(H,32,33,34).

What are the key properties of 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 547.70 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxy-5-methylphenyl)-N-ethyl-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87361346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).