About 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide (PubChem CID 170195845) has the molecular formula C30H24ClFN8O
and a molecular weight of 567.03 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.
Molecular Properties
| Compound Name | 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide |
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| PubChem CID | 170195845 |
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| Molecular Formula | C30H24ClFN8O |
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| Molecular Weight | 567.03 g/mol |
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| Exact Mass | 566.17 |
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| IUPAC Name | 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide |
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| SMILES | Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(-c2cn(C)nc2C)cc2c(N)ncnc12 |
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| InChI | InChI=1S/C30H24ClFN8O/c1-15-7-8-19-18(9-10-34-29(19)37-24-6-4-5-23(31)25(24)32)26(15)38-30(41)21-12-17(22-13-40(3)39-16(22)2)11-20-27(21)35-14-36-28(20)33/h4-14H,1-3H3,(H,34,37)(H,38,41)(H2,33,35,36) |
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| InChIKey | BCBZRXKQBCOHSF-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 123.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 567.03 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide (CID 170195845) is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(-c2cn(C)nc2C)cc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The InChIKey is BCBZRXKQBCOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN8O/c1-15-7-8-19-18(9-10-34-29(19)37-24-6-4-5-23(31)25(24)32)26(15)38-30(41)21-12-17(22-13-40(3)39-16(22)2)11-20-27(21)35-14-36-28(20)33/h4-14H,1-3H3,(H,34,37)(H,38,41)(H2,33,35,36).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide has a molecular weight of 567.03 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 170195845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).