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

C35H38N8O3 — CID 69070478

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

N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69070478) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69070478
• Molecular Formula: C35H38N8O3
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.31
• IUPAC Name: N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1noc(CCc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3C(=O)Nc3c(C)cccc3C)c2)n1
• InChI: InChI=1S/C35H38N8O3/c1-23-7-5-8-24(2)32(23)39-33(44)30-22-36-35(38-27-12-14-28(15-13-27)43-19-17-42(4)18-20-43)40-34(30)45-29-10-6-9-26(21-29)11-16-31-37-25(3)41-46-31/h5-10,12-15,21-22H,11,16-20H2,1-4H3,(H,39,44)(H,36,38,40)
• InChIKey: ZUPWKYLWAHGCGZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69070478) is N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1noc(CCc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3C(=O)Nc3c(C)cccc3C)c2)n1.

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

The InChIKey is ZUPWKYLWAHGCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-23-7-5-8-24(2)32(23)39-33(44)30-22-36-35(38-27-12-14-28(15-13-27)43-19-17-42(4)18-20-43)40-34(30)45-29-10-6-9-26(21-29)11-16-31-37-25(3)41-46-31/h5-10,12-15,21-22H,11,16-20H2,1-4H3,(H,39,44)(H,36,38,40).

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

N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-4-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69070478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).