1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea

C41H45N7O6 — CID 74763636

About 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea

1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 74763636) has the molecular formula C41H45N7O6 and a molecular weight of 731.85 g/mol. Its IUPAC name is 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
• PubChem CID: 74763636
• Molecular Formula: C41H45N7O6
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.34
• IUPAC Name: 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
• SMILES: COCCOCCOCCOc1cccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1
• InChI: InChI=1S/C41H45N7O6/c1-28(2)36-27-38(48(47-36)31-14-12-29(3)13-15-31)45-41(49)44-35-16-17-37(34-11-6-5-10-33(34)35)54-39-18-19-42-40(46-39)43-30-8-7-9-32(26-30)53-25-24-52-23-22-51-21-20-50-4/h5-19,26-28H,20-25H2,1-4H3,(H,42,43,46)(H2,44,45,49)
• InChIKey: LNEAMQIVEZCBGU-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 142.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

The IUPAC name of 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea (CID 74763636) is 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea is COCCOCCOCCOc1cccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1.

What is the InChIKey of 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

The InChIKey is LNEAMQIVEZCBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O6/c1-28(2)36-27-38(48(47-36)31-14-12-29(3)13-15-31)45-41(49)44-35-16-17-37(34-11-6-5-10-33(34)35)54-39-18-19-42-40(46-39)43-30-8-7-9-32(26-30)53-25-24-52-23-22-51-21-20-50-4/h5-19,26-28H,20-25H2,1-4H3,(H,42,43,46)(H2,44,45,49).

What are the key properties of 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 731.85 g/mol, XLogP of 8.49, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 74763636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).