About [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 155810348) has the molecular formula C29H32ClN7O
and a molecular weight of 530.08 g/mol. Its IUPAC name is [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| PubChem CID | 155810348 |
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| Molecular Formula | C29H32ClN7O |
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| Molecular Weight | 530.08 g/mol |
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| Exact Mass | 529.24 |
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| IUPAC Name | [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| SMILES | Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(Nc2ccc(C(=O)N3CCCCC3)cc2)n1 |
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| InChI | InChI=1S/C29H32ClN7O/c1-20-18-27(33-14-5-13-31-25-12-15-32-26-19-22(30)8-11-24(25)26)36-29(34-20)35-23-9-6-21(7-10-23)28(38)37-16-3-2-4-17-37/h6-12,15,18-19H,2-5,13-14,16-17H2,1H3,(H,31,32)(H2,33,34,35,36) |
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| InChIKey | LFRLJCQPZQAFJY-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 95.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.08 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 155810348) is [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(Nc2ccc(C(=O)N3CCCCC3)cc2)n1.
What is the InChIKey of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is LFRLJCQPZQAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O/c1-20-18-27(33-14-5-13-31-25-12-15-32-26-19-22(30)8-11-24(25)26)36-29(34-20)35-23-9-6-21(7-10-23)28(38)37-16-3-2-4-17-37/h6-12,15,18-19H,2-5,13-14,16-17H2,1H3,(H,31,32)(H2,33,34,35,36).
What are the key properties of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 530.08 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155810348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).