[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C38H43FN8O4 — CID 91151511

About [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91151511) has the molecular formula C38H43FN8O4 and a molecular weight of 694.81 g/mol. Its IUPAC name is [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91151511
• Molecular Formula: C38H43FN8O4
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.34
• IUPAC Name: [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1nc(-c2ccc(-c3ccc(C)c(C)c3C)c(COC(=O)Nc3ccnc(Nc4ccc(OCCCN5CCN(C)CC5)c(F)c4)n3)c2)no1
• InChI: InChI=1S/C38H43FN8O4/c1-24-7-10-31(26(3)25(24)2)32-11-8-28(36-41-27(4)51-45-36)21-29(32)23-50-38(48)44-35-13-14-40-37(43-35)42-30-9-12-34(33(39)22-30)49-20-6-15-47-18-16-46(5)17-19-47/h7-14,21-22H,6,15-20,23H2,1-5H3,(H2,40,42,43,44,48)
• InChIKey: WBKFTQOVTKPZNX-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 130.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 91151511) is [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is Cc1nc(-c2ccc(-c3ccc(C)c(C)c3C)c(COC(=O)Nc3ccnc(Nc4ccc(OCCCN5CCN(C)CC5)c(F)c4)n3)c2)no1.

What is the InChIKey of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is WBKFTQOVTKPZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN8O4/c1-24-7-10-31(26(3)25(24)2)32-11-8-28(36-41-27(4)51-45-36)21-29(32)23-50-38(48)44-35-13-14-40-37(43-35)42-30-9-12-34(33(39)22-30)49-20-6-15-47-18-16-46(5)17-19-47/h7-14,21-22H,6,15-20,23H2,1-5H3,(H2,40,42,43,44,48).

What are the key properties of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 694.81 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91151511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).