About 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 71737395) has the molecular formula C23H26Cl2N8O
and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
Molecular Properties
| Compound Name | 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol |
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| PubChem CID | 71737395 |
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| Molecular Formula | C23H26Cl2N8O |
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| Molecular Weight | 501.42 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol |
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| SMILES | Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1 |
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| InChI | InChI=1S/C23H26Cl2N8O/c1-14-10-20(28-9-8-27-17-6-7-26-18-11-15(24)4-5-16(17)18)31-22(29-14)30-19-12-33(32-21(19)25)13-23(2,3)34/h4-7,10-12,34H,8-9,13H2,1-3H3,(H,26,27)(H2,28,29,30,31) |
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| InChIKey | KVHHFYDSUMDNJC-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 112.81 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.42 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 71737395) is 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1.
What is the InChIKey of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is KVHHFYDSUMDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N8O/c1-14-10-20(28-9-8-27-17-6-7-26-18-11-15(24)4-5-16(17)18)31-22(29-14)30-19-12-33(32-21(19)25)13-23(2,3)34/h4-7,10-12,34H,8-9,13H2,1-3H3,(H,26,27)(H2,28,29,30,31).
What are the key properties of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 501.42 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 71737395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).