About N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66731608) has the molecular formula C36H34FN9O
and a molecular weight of 627.73 g/mol. Its IUPAC name is N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
Molecular Properties
| Compound Name | N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine |
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| PubChem CID | 66731608 |
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| Molecular Formula | C36H34FN9O |
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| Molecular Weight | 627.73 g/mol |
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| Exact Mass | 627.29 |
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| IUPAC Name | N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine |
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| SMILES | Fc1cnc(NCCCN2CCNCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C36H34FN9O/c37-31-24-41-36(40-18-7-21-46-22-19-38-20-23-46)43-33(31)30-12-6-17-39-35(30)47-27-15-13-26(14-16-27)42-34-29-11-5-4-10-28(29)32(44-45-34)25-8-2-1-3-9-25/h1-6,8-17,24,38H,7,18-23H2,(H,42,45)(H,40,41,43) |
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| InChIKey | TURCPTSERKGWAM-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 113.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.73 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 3 |
| 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 N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66731608) is N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is Fc1cnc(NCCCN2CCNCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is TURCPTSERKGWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN9O/c37-31-24-41-36(40-18-7-21-46-22-19-38-20-23-46)43-33(31)30-12-6-17-39-35(30)47-27-15-13-26(14-16-27)42-34-29-11-5-4-10-28(29)32(44-45-34)25-8-2-1-3-9-25/h1-6,8-17,24,38H,7,18-23H2,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 627.73 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66731608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).