About 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 21110741) has the molecular formula C26H28Cl2FN5O2
and a molecular weight of 532.45 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.
Molecular Properties
| Compound Name | 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea |
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| PubChem CID | 21110741 |
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| Molecular Formula | C26H28Cl2FN5O2 |
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| Molecular Weight | 532.45 g/mol |
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| Exact Mass | 531.16 |
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| IUPAC Name | 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea |
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| SMILES | CC(Oc1cc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl |
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| InChI | InChI=1S/C26H28Cl2FN5O2/c1-16(23-20(27)8-9-21(29)24(23)28)36-22-14-18(15-32-25(22)30)17-4-6-19(7-5-17)33-26(35)31-10-13-34-11-2-3-12-34/h4-9,14-16H,2-3,10-13H2,1H3,(H2,30,32)(H2,31,33,35) |
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| InChIKey | ZEXMMVGQCVSRRC-UHFFFAOYSA-N |
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| XLogP | 6.13 |
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| TPSA | 92.51 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.45 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 21110741) is 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is CC(Oc1cc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is ZEXMMVGQCVSRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O2/c1-16(23-20(27)8-9-21(29)24(23)28)36-22-14-18(15-32-25(22)30)17-4-6-19(7-5-17)33-26(35)31-10-13-34-11-2-3-12-34/h4-9,14-16H,2-3,10-13H2,1H3,(H2,30,32)(H2,31,33,35).
What are the key properties of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 532.45 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 21110741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).