2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide

C32H35ClN6O3 — CID 11330740

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

2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide (PubChem CID 11330740) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 11330740
• Molecular Formula: C32H35ClN6O3
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.25
• IUPAC Name: 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
• SMILES: CCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(Cl)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C32H35ClN6O3/c1-5-41-27-11-6-7-12-28(27)42-31-24(30(40)36-29-21(2)9-8-10-22(29)3)20-34-32(37-31)35-23-13-14-26(25(33)19-23)39-17-15-38(4)16-18-39/h6-14,19-20H,5,15-18H2,1-4H3,(H,36,40)(H,34,35,37)
• InChIKey: WXPWVXWLEUOPOR-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	6.69
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 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide (CID 11330740) is 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide is CCOc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(Cl)c2)ncc1C(=O)Nc1c(C)cccc1C.

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

The InChIKey is WXPWVXWLEUOPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O3/c1-5-41-27-11-6-7-12-28(27)42-31-24(30(40)36-29-21(2)9-8-10-22(29)3)20-34-32(37-31)35-23-13-14-26(25(33)19-23)39-17-15-38(4)16-18-39/h6-14,19-20H,5,15-18H2,1-4H3,(H,36,40)(H,34,35,37).

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

2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide has a molecular weight of 587.12 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 11330740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).