About 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 158962760) has the molecular formula C43H41N9O4
and a molecular weight of 747.86 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate |
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| PubChem CID | 158962760 |
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| Molecular Formula | C43H41N9O4 |
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| Molecular Weight | 747.86 g/mol |
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| Exact Mass | 747.33 |
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| IUPAC Name | 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate |
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| SMILES | O=C(OCc1ccncc1)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1 |
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| InChI | InChI=1S/C25H23N5O3.C18H18N4O/c31-22-8-4-2-6-20(22)23-27-21-7-3-1-5-19(21)24(28-23)29-13-15-30(16-14-29)25(32)33-17-18-9-11-26-12-10-18;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h1-12,31H,13-17H2;1-8,19,23H,9-12H2 |
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| InChIKey | JMVDEFMFTAONOB-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 152.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 747.86 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 158962760) is 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is O=C(OCc1ccncc1)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1.
What is the InChIKey of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is JMVDEFMFTAONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3.C18H18N4O/c31-22-8-4-2-6-20(22)23-27-21-7-3-1-5-19(21)24(28-23)29-13-15-30(16-14-29)25(32)33-17-18-9-11-26-12-10-18;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h1-12,31H,13-17H2;1-8,19,23H,9-12H2.
What are the key properties of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 747.86 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;pyridin-4-ylmethyl 4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158962760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).