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

C40H47FN6O5 — CID 69066982

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

4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 69066982) has the molecular formula C40H47FN6O5 and a molecular weight of 710.85 g/mol. Its IUPAC name is 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69066982
• Molecular Formula: C40H47FN6O5
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.36
• IUPAC Name: 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• SMILES: COc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C40H47FN6O5/c1-26-11-9-12-27(2)36(26)45-38(49)31-25-42-40(44-30-16-18-33(32(41)24-30)51-22-10-21-47-19-7-4-8-20-47)46-39(31)52-34-17-15-28(23-35(34)50-3)37(48)43-29-13-5-6-14-29/h9,11-12,15-18,23-25,29H,4-8,10,13-14,19-22H2,1-3H3,(H,43,48)(H,45,49)(H,42,44,46)
• InChIKey: YOIQDKKTHIKVSY-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 69066982) is 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is COc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.

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

The InChIKey is YOIQDKKTHIKVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN6O5/c1-26-11-9-12-27(2)36(26)45-38(49)31-25-42-40(44-30-16-18-33(32(41)24-30)51-22-10-21-47-19-7-4-8-20-47)46-39(31)52-34-17-15-28(23-35(34)50-3)37(48)43-29-13-5-6-14-29/h9,11-12,15-18,23-25,29H,4-8,10,13-14,19-22H2,1-3H3,(H,43,48)(H,45,49)(H,42,44,46).

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

4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 710.85 g/mol, XLogP of 7.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69066982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).