About 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 71274133) has the molecular formula C31H27N7O2S
and a molecular weight of 561.67 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one |
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| PubChem CID | 71274133 |
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| Molecular Formula | C31H27N7O2S |
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| Molecular Weight | 561.67 g/mol |
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| Exact Mass | 561.19 |
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| IUPAC Name | 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one |
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| SMILES | COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1 |
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| InChI | InChI=1S/C31H27N7O2S/c1-18(36-29-24(16-35-31(32)37-29)26-17-34-19(2)41-26)25-14-21-8-7-11-23(20-12-13-33-27(15-20)40-3)28(21)30(39)38(25)22-9-5-4-6-10-22/h4-18H,1-3H3,(H3,32,35,36,37)/t18-/m0/s1 |
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| InChIKey | SGDZNDAYKUZFRR-SFHVURJKSA-N |
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| XLogP | 6.04 |
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| TPSA | 120.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.67 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 71274133) is 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is SGDZNDAYKUZFRR-SFHVURJKSA-N. The full InChI is InChI=1S/C31H27N7O2S/c1-18(36-29-24(16-35-31(32)37-29)26-17-34-19(2)41-26)25-14-21-8-7-11-23(20-12-13-33-27(15-20)40-3)28(21)30(39)38(25)22-9-5-4-6-10-22/h4-18H,1-3H3,(H3,32,35,36,37)/t18-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 561.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71274133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).