About [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
[3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol (PubChem CID 147801701) has the molecular formula C25H30ClN7O2S
and a molecular weight of 528.08 g/mol. Its IUPAC name is [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol.
Molecular Properties
| Compound Name | [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol |
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| PubChem CID | 147801701 |
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| Molecular Formula | C25H30ClN7O2S |
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| Molecular Weight | 528.08 g/mol |
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| Exact Mass | 527.19 |
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| IUPAC Name | [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol |
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| SMILES | Cc1nc(N2CCN(c3ccccc3N)CC2)c(CO)nc1Sc1ccnc(N2CCOCC2)c1Cl |
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| InChI | InChI=1S/C25H30ClN7O2S/c1-17-25(36-21-6-7-28-24(22(21)26)33-12-14-35-15-13-33)30-19(16-34)23(29-17)32-10-8-31(9-11-32)20-5-3-2-4-18(20)27/h2-7,34H,8-16,27H2,1H3 |
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| InChIKey | HLQLQQFHRCSABI-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 103.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.08 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol (CID 147801701) is [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol is Cc1nc(N2CCN(c3ccccc3N)CC2)c(CO)nc1Sc1ccnc(N2CCOCC2)c1Cl.
What is the InChIKey of [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?
The InChIKey is HLQLQQFHRCSABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2S/c1-17-25(36-21-6-7-28-24(22(21)26)33-12-14-35-15-13-33)30-19(16-34)23(29-17)32-10-8-31(9-11-32)20-5-3-2-4-18(20)27/h2-7,34H,8-16,27H2,1H3.
What are the key properties of [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?
[3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol has a molecular weight of 528.08 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 147801701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).