4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C37H44ClN7O3 — CID 69072567

About 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69072567) has the molecular formula C37H44ClN7O3 and a molecular weight of 670.26 g/mol. Its IUPAC name is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69072567
• Molecular Formula: C37H44ClN7O3
• Molecular Weight: 670.26 g/mol
• Exact Mass: 669.32
• IUPAC Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1
• InChI: InChI=1S/C37H44ClN7O3/c1-7-43(8-2)36(47)27-12-17-32(31(38)22-27)48-35-30(34(46)41-33-25(5)10-9-11-26(33)6)23-39-37(42-35)40-28-13-15-29(16-14-28)45-20-18-44(19-21-45)24(3)4/h9-17,22-24H,7-8,18-21H2,1-6H3,(H,41,46)(H,39,40,42)
• InChIKey: HIFMHSHYLVBGOK-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.26
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69072567) is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1.

What is the InChIKey of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is HIFMHSHYLVBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN7O3/c1-7-43(8-2)36(47)27-12-17-32(31(38)22-27)48-35-30(34(46)41-33-25(5)10-9-11-26(33)6)23-39-37(42-35)40-28-13-15-29(16-14-28)45-20-18-44(19-21-45)24(3)4/h9-17,22-24H,7-8,18-21H2,1-6H3,(H,41,46)(H,39,40,42).

What are the key properties of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 670.26 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69072567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).