About 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile
6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 118620000) has the molecular formula C24H23F2N7O
and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile |
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| PubChem CID | 118620000 |
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| Molecular Formula | C24H23F2N7O |
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| Molecular Weight | 463.49 g/mol |
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| Exact Mass | 463.19 |
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| IUPAC Name | 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile |
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| SMILES | N#Cc1nc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)ccc1N1CC[C@H](F)C1 |
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| InChI | InChI=1S/C24H23F2N7O/c25-16-7-8-33(15-16)22-6-5-20(30-21(22)13-27)23-19(26)14-28-24(31-23)29-17-1-3-18(4-2-17)32-9-11-34-12-10-32/h1-6,14,16H,7-12,15H2,(H,28,29,31)/t16-/m0/s1 |
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| InChIKey | FUIKYOJDTFVWDZ-INIZCTEOSA-N |
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| XLogP | 3.68 |
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| TPSA | 90.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 463.49 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile (CID 118620000) is 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1nc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)ccc1N1CC[C@H](F)C1.
What is the InChIKey of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is FUIKYOJDTFVWDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F2N7O/c25-16-7-8-33(15-16)22-6-5-20(30-21(22)13-27)23-19(26)14-28-24(31-23)29-17-1-3-18(4-2-17)32-9-11-34-12-10-32/h1-6,14,16H,7-12,15H2,(H,28,29,31)/t16-/m0/s1.
What are the key properties of 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 463.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118620000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).