About 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 148816833) has the molecular formula C27H30Cl2N8
and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine |
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| PubChem CID | 148816833 |
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| Molecular Formula | C27H30Cl2N8 |
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| Molecular Weight | 537.50 g/mol |
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| Exact Mass | 536.20 |
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| IUPAC Name | 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine |
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| SMILES | CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-n5cnc6ccccc65)n4)cc3Cl)CC2)CC1 |
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| InChI | InChI=1S/C27H30Cl2N8/c1-34-12-14-35(15-13-34)20-8-10-36(11-9-20)24-7-6-19(16-21(24)28)32-27-30-17-22(29)26(33-27)37-18-31-23-4-2-3-5-25(23)37/h2-7,16-18,20H,8-15H2,1H3,(H,30,32,33) |
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| InChIKey | OQZNQIILDUIIQH-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 65.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.50 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 148816833) is 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-n5cnc6ccccc65)n4)cc3Cl)CC2)CC1.
What is the InChIKey of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is OQZNQIILDUIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N8/c1-34-12-14-35(15-13-34)20-8-10-36(11-9-20)24-7-6-19(16-21(24)28)32-27-30-17-22(29)26(33-27)37-18-31-23-4-2-3-5-25(23)37/h2-7,16-18,20H,8-15H2,1H3,(H,30,32,33).
What are the key properties of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 537.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 148816833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).