About N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 25138095) has the molecular formula C27H30FN7O3
and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
Molecular Properties
| Compound Name | N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide |
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| PubChem CID | 25138095 |
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| Molecular Formula | C27H30FN7O3 |
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| Molecular Weight | 519.58 g/mol |
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| Exact Mass | 519.24 |
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| IUPAC Name | N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide |
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| SMILES | O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1 |
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| InChI | InChI=1S/C27H30FN7O3/c28-19-4-1-5-20(12-19)32-26(37)16-35-15-21(14-31-35)33-27-24-8-7-23(13-25(24)29-18-30-27)38-11-3-10-34-9-2-6-22(34)17-36/h1,4-5,7-8,12-15,18,22,36H,2-3,6,9-11,16-17H2,(H,32,37)(H,29,30,33)/t22-/m1/s1 |
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| InChIKey | YWFBQHGACULOLS-JOCHJYFZSA-N |
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| XLogP | 3.57 |
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| TPSA | 117.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.58 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 25138095) is N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is YWFBQHGACULOLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN7O3/c28-19-4-1-5-20(12-19)32-26(37)16-35-15-21(14-31-35)33-27-24-8-7-23(13-25(24)29-18-30-27)38-11-3-10-34-9-2-6-22(34)17-36/h1,4-5,7-8,12-15,18,22,36H,2-3,6,9-11,16-17H2,(H,32,37)(H,29,30,33)/t22-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 25138095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).