About N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine
N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine (PubChem CID 162747792) has the molecular formula C24H26Cl2N6O
and a molecular weight of 485.42 g/mol. Its IUPAC name is N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine.
Molecular Properties
| Compound Name | N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine |
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| PubChem CID | 162747792 |
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| Molecular Formula | C24H26Cl2N6O |
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| Molecular Weight | 485.42 g/mol |
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| Exact Mass | 484.15 |
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| IUPAC Name | N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine |
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| SMILES | Clc1cc2cnc(Nc3cnn(C45CC(C4)C5)c3Cl)nc2cc1N1CCC2(CCCO2)CC1 |
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| InChI | InChI=1S/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30) |
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| InChIKey | NCOOSSGSPRCOJC-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 68.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.42 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine?
The IUPAC name of N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine (CID 162747792) is N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine.
What is the SMILES notation for N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine?
The canonical SMILES for N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine is Clc1cc2cnc(Nc3cnn(C45CC(C4)C5)c3Cl)nc2cc1N1CCC2(CCCO2)CC1.
What is the InChIKey of N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine?
The InChIKey is NCOOSSGSPRCOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30).
What are the key properties of N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine?
N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine has a molecular weight of 485.42 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloropyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine is sourced from PubChem (CID 162747792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).