4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

C37H45FN6O5 — CID 69069499

About 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 69069499) has the molecular formula C37H45FN6O5 and a molecular weight of 672.80 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69069499
• Molecular Formula: C37H45FN6O5
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• SMILES: COc1cc(CCN)cc(OC)c1Oc1nc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C37H45FN6O5/c1-24-10-8-11-25(2)33(24)42-35(45)28-23-40-37(43-36(28)49-34-31(46-3)20-26(14-15-39)21-32(34)47-4)41-27-12-13-30(29(38)22-27)48-19-9-18-44-16-6-5-7-17-44/h8,10-13,20-23H,5-7,9,14-19,39H2,1-4H3,(H,42,45)(H,40,41,43)
• InChIKey: KPQSQQUDMRHNEP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 133.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 69069499) is 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is COc1cc(CCN)cc(OC)c1Oc1nc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The InChIKey is KPQSQQUDMRHNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O5/c1-24-10-8-11-25(2)33(24)42-35(45)28-23-40-37(43-36(28)49-34-31(46-3)20-26(14-15-39)21-32(34)47-4)41-27-12-13-30(29(38)22-27)48-19-9-18-44-16-6-5-7-17-44/h8,10-13,20-23H,5-7,9,14-19,39H2,1-4H3,(H,42,45)(H,40,41,43).

What are the key properties of 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 672.80 g/mol, XLogP of 6.79, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69069499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).