About N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (PubChem CID 166871362) has the molecular formula C25H31Cl2N5O
and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.
Molecular Properties
| Compound Name | N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine |
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| PubChem CID | 166871362 |
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| Molecular Formula | C25H31Cl2N5O |
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| Molecular Weight | 488.46 g/mol |
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| Exact Mass | 487.19 |
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| IUPAC Name | N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine |
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| SMILES | Clc1ccc(CN2CCCC(c3ccnc4c(CNCC5CCOCC5)c(Cl)nn34)C2)cc1 |
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| InChI | InChI=1S/C25H31Cl2N5O/c26-21-5-3-19(4-6-21)16-31-11-1-2-20(17-31)23-7-10-29-25-22(24(27)30-32(23)25)15-28-14-18-8-12-33-13-9-18/h3-7,10,18,20,28H,1-2,8-9,11-17H2 |
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| InChIKey | LAQZTIAYMXIVNO-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 54.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.46 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (CID 166871362) is N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is Clc1ccc(CN2CCCC(c3ccnc4c(CNCC5CCOCC5)c(Cl)nn34)C2)cc1.
What is the InChIKey of N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The InChIKey is LAQZTIAYMXIVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O/c26-21-5-3-19(4-6-21)16-31-11-1-2-20(17-31)23-7-10-29-25-22(24(27)30-32(23)25)15-28-14-18-8-12-33-13-9-18/h3-7,10,18,20,28H,1-2,8-9,11-17H2.
What are the key properties of N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine has a molecular weight of 488.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 166871362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).