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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[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
SMILESCOCCOCCOCCOc1cccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1
InChIInChI=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)
InChIKeyLNEAMQIVEZCBGU-UHFFFAOYSA-N
MW731.85 g/mol
LogP8.49
Rot. Bonds18
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 74763636 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.