About N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine (PubChem CID 24855879) has the molecular formula C29H22N6OS
and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine.
Molecular Properties
| Compound Name | N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine |
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| PubChem CID | 24855879 |
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| Molecular Formula | C29H22N6OS |
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| Molecular Weight | 502.60 g/mol |
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| Exact Mass | 502.16 |
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| IUPAC Name | N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine |
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| SMILES | Cc1csc(-c2cnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1 |
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| InChI | InChI=1S/C29H22N6OS/c1-18-15-26(37-17-18)24-16-33-27(22-6-3-2-5-21(22)24)34-19-8-10-20(11-9-19)36-28-23(7-4-13-31-28)25-12-14-32-29(30)35-25/h2-17H,1H3,(H,33,34)(H2,30,32,35) |
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| InChIKey | BUWHDPPWYOGGHD-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 98.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.60 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine?
The IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine (CID 24855879) is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine.
What is the SMILES notation for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine?
The canonical SMILES for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine is Cc1csc(-c2cnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1.
What is the InChIKey of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine?
The InChIKey is BUWHDPPWYOGGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6OS/c1-18-15-26(37-17-18)24-16-33-27(22-6-3-2-5-21(22)24)34-19-8-10-20(11-9-19)36-28-23(7-4-13-31-28)25-12-14-32-29(30)35-25/h2-17H,1H3,(H,33,34)(H2,30,32,35).
What are the key properties of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine?
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine has a molecular weight of 502.60 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 24855879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).