About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118018849) has the molecular formula C26H23ClFN5O2
and a molecular weight of 491.95 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 118018849 |
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| Molecular Formula | C26H23ClFN5O2 |
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| Molecular Weight | 491.95 g/mol |
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| Exact Mass | 491.15 |
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| IUPAC Name | 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(NC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C26H23ClFN5O2/c1-3-21(35)32-8-10-33(11-9-32)25-19-14-20(27)22(23(28)24(19)30-26(29-2)31-25)18-13-16(34)12-15-6-4-5-7-17(15)18/h3-7,12-14,34H,1,8-11H2,2H3,(H,29,30,31) |
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| InChIKey | RPXCNCRDXKTEHQ-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 81.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.95 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118018849) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RPXCNCRDXKTEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2/c1-3-21(35)32-8-10-33(11-9-32)25-19-14-20(27)22(23(28)24(19)30-26(29-2)31-25)18-13-16(34)12-15-6-4-5-7-17(15)18/h3-7,12-14,34H,1,8-11H2,2H3,(H,29,30,31).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 491.95 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118018849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).