(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate

C37H40FN7O4 — CID 69066210

About (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate (PubChem CID 69066210) has the molecular formula C37H40FN7O4 and a molecular weight of 665.77 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
• PubChem CID: 69066210
• Molecular Formula: C37H40FN7O4
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.31
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
• SMILES: COc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1
• InChI: InChI=1S/C37H40FN7O4/c1-26-10-7-11-27(2)35(26)49-37(46)45(31-14-13-29(25-33(31)47-3)44-22-8-17-40-44)34-16-18-39-36(42-34)41-28-12-15-32(30(38)24-28)48-23-9-21-43-19-5-4-6-20-43/h7-8,10-18,22,24-25H,4-6,9,19-21,23H2,1-3H3,(H,39,41,42)
• InChIKey: MITKKHXOLZDEJF-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
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 (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate (CID 69066210) is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate is COc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

The InChIKey is MITKKHXOLZDEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O4/c1-26-10-7-11-27(2)35(26)49-37(46)45(31-14-13-29(25-33(31)47-3)44-22-8-17-40-44)34-16-18-39-36(42-34)41-28-12-15-32(30(38)24-28)48-23-9-21-43-19-5-4-6-20-43/h7-8,10-18,22,24-25H,4-6,9,19-21,23H2,1-3H3,(H,39,41,42).

What are the key properties of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate has a molecular weight of 665.77 g/mol, XLogP of 7.76, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate is sourced from PubChem (CID 69066210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).