N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide

C37H41FN8O4 — CID 69067062

About N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide (PubChem CID 69067062) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 69067062
• Molecular Formula: C37H41FN8O4
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.32
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide
• SMILES: COc1cc(CCc2nc(C)no2)ccc1Oc1nc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C37H41FN8O4/c1-22-8-7-9-23(2)34(22)42-35(47)28-20-39-37(41-27-12-13-30(29(38)19-27)46-17-16-45(5)24(3)21-46)43-36(28)49-31-14-10-26(18-32(31)48-6)11-15-33-40-25(4)44-50-33/h7-10,12-14,18-20,24H,11,15-17,21H2,1-6H3,(H,42,47)(H,39,41,43)
• InChIKey: TUSNKOJLGBJYPT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 130.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide (CID 69067062) is N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide is COc1cc(CCc2nc(C)no2)ccc1Oc1nc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide?

The InChIKey is TUSNKOJLGBJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-22-8-7-9-23(2)34(22)42-35(47)28-20-39-37(41-27-12-13-30(29(38)19-27)46-17-16-45(5)24(3)21-46)43-36(28)49-31-14-10-26(18-32(31)48-6)11-15-33-40-25(4)44-50-33/h7-10,12-14,18-20,24H,11,15-17,21H2,1-6H3,(H,42,47)(H,39,41,43).

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide has a molecular weight of 680.79 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69067062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).