About (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
(3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 59177984) has the molecular formula C30H29N7O
and a molecular weight of 503.61 g/mol. Its IUPAC name is (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
Molecular Properties
| Compound Name | (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine |
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| PubChem CID | 59177984 |
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| Molecular Formula | C30H29N7O |
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| Molecular Weight | 503.61 g/mol |
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| Exact Mass | 503.24 |
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| IUPAC Name | (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine |
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| SMILES | COc1cccc(-c2c(-c3ccncc3)nn3c(-c4cncc(N[C@H]5CN6CCC5CC6)c4)ccnc23)c1 |
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| InChI | InChI=1S/C30H29N7O/c1-38-25-4-2-3-22(16-25)28-29(21-5-10-31-11-6-21)35-37-27(7-12-33-30(28)37)23-15-24(18-32-17-23)34-26-19-36-13-8-20(26)9-14-36/h2-7,10-12,15-18,20,26,34H,8-9,13-14,19H2,1H3/t26-/m0/s1 |
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| InChIKey | DBQLMSLMEAYVCV-SANMLTNESA-N |
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| XLogP | 5.03 |
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| TPSA | 80.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 503.61 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 59177984) is (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1cccc(-c2c(-c3ccncc3)nn3c(-c4cncc(N[C@H]5CN6CCC5CC6)c4)ccnc23)c1.
What is the InChIKey of (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DBQLMSLMEAYVCV-SANMLTNESA-N. The full InChI is InChI=1S/C30H29N7O/c1-38-25-4-2-3-22(16-25)28-29(21-5-10-31-11-6-21)35-37-27(7-12-33-30(28)37)23-15-24(18-32-17-23)34-26-19-36-13-8-20(26)9-14-36/h2-7,10-12,15-18,20,26,34H,8-9,13-14,19H2,1H3/t26-/m0/s1.
What are the key properties of (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 503.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 59177984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).