About [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate
[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate (PubChem CID 58095510) has the molecular formula C27H30ClFN6O3
and a molecular weight of 541.03 g/mol. Its IUPAC name is [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate.
Molecular Properties
| Compound Name | [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate |
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| PubChem CID | 58095510 |
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| Molecular Formula | C27H30ClFN6O3 |
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| Molecular Weight | 541.03 g/mol |
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| Exact Mass | 540.21 |
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| IUPAC Name | [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate |
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| SMILES | C[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(COC=O)cc3Cl)C[C@@H]2C)n1 |
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| InChI | InChI=1S/C27H30ClFN6O3/c1-18-14-33(26-23(28)11-20(13-30-26)16-38-17-36)7-8-34(18)25-12-24(21-3-5-22(29)6-4-21)31-27(32-25)35-9-10-37-15-19(35)2/h3-6,11-13,17-19H,7-10,14-16H2,1-2H3/t18-,19+/m0/s1 |
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| InChIKey | PGRRBLGSOKIKFM-RBUKOAKNSA-N |
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| XLogP | 3.94 |
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| TPSA | 83.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 541.03 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate?
The IUPAC name of [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate (CID 58095510) is [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate.
What is the SMILES notation for [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate?
The canonical SMILES for [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate is C[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(COC=O)cc3Cl)C[C@@H]2C)n1.
What is the InChIKey of [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate?
The InChIKey is PGRRBLGSOKIKFM-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-18-14-33(26-23(28)11-20(13-30-26)16-38-17-36)7-8-34(18)25-12-24(21-3-5-22(29)6-4-21)31-27(32-25)35-9-10-37-15-19(35)2/h3-6,11-13,17-19H,7-10,14-16H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate?
[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate has a molecular weight of 541.03 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methyl formate is sourced from PubChem (CID 58095510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).