About 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 71232706) has the molecular formula C28H23FN8O
and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one |
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| PubChem CID | 71232706 |
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| Molecular Formula | C28H23FN8O |
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| Molecular Weight | 506.55 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one |
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| SMILES | C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1 |
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| InChI | InChI=1S/C28H23FN8O/c1-16(33-26-25-22(10-5-11-31-25)34-28(30)35-26)23-12-17-6-3-9-21(18-14-32-36(2)15-18)24(17)27(38)37(23)20-8-4-7-19(29)13-20/h3-16H,1-2H3,(H3,30,33,34,35)/t16-/m0/s1 |
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| InChIKey | HMLNNYTYDPSTMJ-INIZCTEOSA-N |
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| XLogP | 4.62 |
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| TPSA | 116.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.55 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 71232706) is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is HMLNNYTYDPSTMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-16(33-26-25-22(10-5-11-31-25)34-28(30)35-26)23-12-17-6-3-9-21(18-14-32-36(2)15-18)24(17)27(38)37(23)20-8-4-7-19(29)13-20/h3-16H,1-2H3,(H3,30,33,34,35)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 506.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 71232706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).