About [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone
[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone (PubChem CID 59785026) has the molecular formula C26H25ClN8O2
and a molecular weight of 516.99 g/mol. Its IUPAC name is [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone |
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| PubChem CID | 59785026 |
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| Molecular Formula | C26H25ClN8O2 |
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| Molecular Weight | 516.99 g/mol |
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| Exact Mass | 516.18 |
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| IUPAC Name | [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(c5ccc(Cl)nc5)CC4)c(N)n3)nc1-2 |
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| InChI | InChI=1S/C26H25ClN8O2/c1-37-19-5-6-20-16(12-19)2-3-17-13-30-26(31-23(17)20)35-15-21(24(28)32-35)25(36)34-10-8-33(9-11-34)18-4-7-22(27)29-14-18/h4-7,12-15H,2-3,8-11H2,1H3,(H2,28,32) |
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| InChIKey | IFKPOCKMELPONW-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 115.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.99 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone (CID 59785026) is [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(c5ccc(Cl)nc5)CC4)c(N)n3)nc1-2.
What is the InChIKey of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is IFKPOCKMELPONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O2/c1-37-19-5-6-20-16(12-19)2-3-17-13-30-26(31-23(17)20)35-15-21(24(28)32-35)25(36)34-10-8-33(9-11-34)18-4-7-22(27)29-14-18/h4-7,12-15H,2-3,8-11H2,1H3,(H2,28,32).
What are the key properties of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?
[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 516.99 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59785026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).