About [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 155809093) has the molecular formula C30H34ClN7O
and a molecular weight of 544.10 g/mol. Its IUPAC name is [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| PubChem CID | 155809093 |
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| Molecular Formula | C30H34ClN7O |
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| Molecular Weight | 544.10 g/mol |
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| Exact Mass | 543.25 |
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| IUPAC Name | [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| SMILES | Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(Nc2ccc(C(=O)N3CCCCC3)cc2)n1 |
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| InChI | InChI=1S/C30H34ClN7O/c1-21-19-28(34-15-4-3-14-32-26-13-16-33-27-20-23(31)9-12-25(26)27)37-30(35-21)36-24-10-7-22(8-11-24)29(39)38-17-5-2-6-18-38/h7-13,16,19-20H,2-6,14-15,17-18H2,1H3,(H,32,33)(H2,34,35,36,37) |
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| InChIKey | OUINGXKQDLOWOC-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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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 | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.10 |
| LogP ≤ 5 | 6.66 |
| 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-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 155809093) is [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(Nc2ccc(C(=O)N3CCCCC3)cc2)n1.
What is the InChIKey of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is OUINGXKQDLOWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O/c1-21-19-28(34-15-4-3-14-32-26-13-16-33-27-20-23(31)9-12-25(26)27)37-30(35-21)36-24-10-7-22(8-11-24)29(39)38-17-5-2-6-18-38/h7-13,16,19-20H,2-6,14-15,17-18H2,1H3,(H,32,33)(H2,34,35,36,37).
What are the key properties of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 544.10 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155809093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).