About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine (PubChem CID 155523894) has the molecular formula C32H34ClFN8O
and a molecular weight of 601.13 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine |
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| PubChem CID | 155523894 |
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| Molecular Formula | C32H34ClFN8O |
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| Molecular Weight | 601.13 g/mol |
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| Exact Mass | 600.25 |
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| IUPAC Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine |
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| SMILES | CCCN1CCC(NCc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1 |
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| InChI | InChI=1S/C32H34ClFN8O/c1-2-12-41-13-10-24(11-14-41)35-18-26-19-42(40-39-26)27-7-8-30-28(17-27)32(37-21-36-30)38-25-6-9-31(29(33)16-25)43-20-22-4-3-5-23(34)15-22/h3-9,15-17,19,21,24,35H,2,10-14,18,20H2,1H3,(H,36,37,38) |
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| InChIKey | PUEZSJSWLXBMHF-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 93.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.13 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine (CID 155523894) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine is CCCN1CCC(NCc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine?
The InChIKey is PUEZSJSWLXBMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN8O/c1-2-12-41-13-10-24(11-14-41)35-18-26-19-42(40-39-26)27-7-8-30-28(17-27)32(37-21-36-30)38-25-6-9-31(29(33)16-25)43-20-22-4-3-5-23(34)15-22/h3-9,15-17,19,21,24,35H,2,10-14,18,20H2,1H3,(H,36,37,38).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine has a molecular weight of 601.13 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]quinazolin-4-amine is sourced from PubChem (CID 155523894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).