About 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide
2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide (PubChem CID 75216629) has the molecular formula C29H29N7O4
and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide.
Molecular Properties
| Compound Name | 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide |
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| PubChem CID | 75216629 |
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| Molecular Formula | C29H29N7O4 |
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| Molecular Weight | 539.60 g/mol |
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| Exact Mass | 539.23 |
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| IUPAC Name | 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide |
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| SMILES | COC(C)C(N)C(=O)NCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1 |
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| InChI | InChI=1S/C29H29N7O4/c1-19(39-2)27(31)29(38)32-11-12-40-24-16-33-28(34-17-24)23-8-4-6-21(14-23)18-36-26(37)10-9-25(35-36)22-7-3-5-20(13-22)15-30/h3-10,13-14,16-17,19,27H,11-12,18,31H2,1-2H3,(H,32,38) |
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| InChIKey | DLDMBJFQXPKRSU-UHFFFAOYSA-N |
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| XLogP | 2.14 |
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| TPSA | 158.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.60 |
| LogP ≤ 5 | 2.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?
The IUPAC name of 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide (CID 75216629) is 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide.
What is the SMILES notation for 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?
The canonical SMILES for 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide is COC(C)C(N)C(=O)NCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1.
What is the InChIKey of 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?
The InChIKey is DLDMBJFQXPKRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-19(39-2)27(31)29(38)32-11-12-40-24-16-33-28(34-17-24)23-8-4-6-21(14-23)18-36-26(37)10-9-25(35-36)22-7-3-5-20(13-22)15-30/h3-10,13-14,16-17,19,27H,11-12,18,31H2,1-2H3,(H,32,38).
What are the key properties of 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?
2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide has a molecular weight of 539.60 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide is sourced from PubChem (CID 75216629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).