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

C31H32ClFN6O3 — CID 69066170

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

4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69066170) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69066170
• Molecular Formula: C31H32ClFN6O3
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: COc1cc(Cl)ccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C31H32ClFN6O3/c1-19-6-5-7-20(2)28(19)36-29(40)23-18-34-31(37-30(23)42-26-11-8-21(32)16-27(26)41-4)35-22-9-10-25(24(33)17-22)39-14-12-38(3)13-15-39/h5-11,16-18H,12-15H2,1-4H3,(H,36,40)(H,34,35,37)
• InChIKey: MWBQEAVFHDXSHL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	6.43
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-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69066170) is 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is COc1cc(Cl)ccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

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

The InChIKey is MWBQEAVFHDXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-19-6-5-7-20(2)28(19)36-29(40)23-18-34-31(37-30(23)42-26-11-8-21(32)16-27(26)41-4)35-22-9-10-25(24(33)17-22)39-14-12-38(3)13-15-39/h5-11,16-18H,12-15H2,1-4H3,(H,36,40)(H,34,35,37).

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

4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 591.09 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69066170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).