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

C36H45N7O2 — CID 69062215

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

4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69062215) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69062215
• Molecular Formula: C36H45N7O2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.36
• IUPAC Name: 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: CCN(CC)CCc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2C)c1
• InChI: InChI=1S/C36H45N7O2/c1-6-42(7-2)19-18-28-12-9-13-31(24-28)45-35-32(34(44)39-33-26(3)10-8-11-27(33)4)25-37-36(40-35)38-29-14-16-30(17-15-29)43-22-20-41(5)21-23-43/h8-17,24-25H,6-7,18-23H2,1-5H3,(H,39,44)(H,37,38,40)
• InChIKey: LKMFLNZGVROHPW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	6.52
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-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69062215) is 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CCN(CC)CCc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2C)c1.

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

The InChIKey is LKMFLNZGVROHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-6-42(7-2)19-18-28-12-9-13-31(24-28)45-35-32(34(44)39-33-26(3)10-8-11-27(33)4)25-37-36(40-35)38-29-14-16-30(17-15-29)43-22-20-41(5)21-23-43/h8-17,24-25H,6-7,18-23H2,1-5H3,(H,39,44)(H,37,38,40).

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

4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 607.80 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(diethylamino)ethyl]phenoxy]-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).