About 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156771140) has the molecular formula C31H26ClN5O4
and a molecular weight of 568.03 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile |
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| PubChem CID | 156771140 |
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| Molecular Formula | C31H26ClN5O4 |
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| Molecular Weight | 568.03 g/mol |
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| Exact Mass | 567.17 |
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| IUPAC Name | 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile |
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| SMILES | N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1 |
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| InChI | InChI=1S/C31H26ClN5O4/c32-27-10-23(15-35-24(16-38)17-39)28(40-18-21-9-20(12-33)13-34-14-21)11-29(27)41-31-26-8-4-7-25(30(26)36-19-37-31)22-5-2-1-3-6-22/h1-11,13-14,19,24,35,38-39H,15-18H2 |
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| InChIKey | QLLRMIKNFAYGFL-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 133.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 568.03 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile (CID 156771140) is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1.
What is the InChIKey of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is QLLRMIKNFAYGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O4/c32-27-10-23(15-35-24(16-38)17-39)28(40-18-21-9-20(12-33)13-34-14-21)11-29(27)41-31-26-8-4-7-25(30(26)36-19-37-31)22-5-2-1-3-6-22/h1-11,13-14,19,24,35,38-39H,15-18H2.
What are the key properties of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 568.03 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156771140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).