(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate

C39H43FN8O5 — CID 69066242

About (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate (PubChem CID 69066242) has the molecular formula C39H43FN8O5 and a molecular weight of 722.82 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate
• PubChem CID: 69066242
• Molecular Formula: C39H43FN8O5
• Molecular Weight: 722.82 g/mol
• Exact Mass: 722.33
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate
• SMILES: COc1cc(/C=C/c2nc(C)no2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)n1
• InChI: InChI=1S/C39H43FN8O5/c1-26-8-6-9-27(2)37(26)52-39(49)48(32-13-10-29(24-34(32)50-5)11-15-36-42-28(3)45-53-36)35-16-17-41-38(44-35)43-30-12-14-33(31(40)25-30)51-23-7-18-47-21-19-46(4)20-22-47/h6,8-17,24-25H,7,18-23H2,1-5H3,(H,41,43,44)/b15-11+
• InChIKey: IGHYASNABAELRV-RVDMUPIBSA-N
• XLogP: 7.20
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.82
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate (CID 69066242) is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate is COc1cc(/C=C/c2nc(C)no2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)n1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate?

The InChIKey is IGHYASNABAELRV-RVDMUPIBSA-N. The full InChI is InChI=1S/C39H43FN8O5/c1-26-8-6-9-27(2)37(26)52-39(49)48(32-13-10-29(24-34(32)50-5)11-15-36-42-28(3)45-53-36)35-16-17-41-38(44-35)43-30-12-14-33(31(40)25-30)51-23-7-18-47-21-19-46(4)20-22-47/h6,8-17,24-25H,7,18-23H2,1-5H3,(H,41,43,44)/b15-11+.

What are the key properties of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate?

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate has a molecular weight of 722.82 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 69066242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).