About 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576864) has the molecular formula C22H26FN9O
and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one |
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| PubChem CID | 59576864 |
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| Molecular Formula | C22H26FN9O |
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| Molecular Weight | 451.51 g/mol |
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| Exact Mass | 451.22 |
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| IUPAC Name | 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one |
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| SMILES | CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(c3nnnn3C3CCCC3)C[C@@H]12 |
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| InChI | InChI=1S/C22H26FN9O/c1-29-19(33)9-18(14-7-8-24-10-17(14)23)25-21(29)30(2)20-15-11-31(12-16(15)20)22-26-27-28-32(22)13-5-3-4-6-13/h7-10,13,15-16,20H,3-6,11-12H2,1-2H3/t15-,16+,20? |
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| InChIKey | WWMJHILZEFKZLD-NYTJIUQPSA-N |
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| XLogP | 1.65 |
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| TPSA | 97.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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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 | 451.51 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576864) is 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(c3nnnn3C3CCCC3)C[C@@H]12.
What is the InChIKey of 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is WWMJHILZEFKZLD-NYTJIUQPSA-N. The full InChI is InChI=1S/C22H26FN9O/c1-29-19(33)9-18(14-7-8-24-10-17(14)23)25-21(29)30(2)20-15-11-31(12-16(15)20)22-26-27-28-32(22)13-5-3-4-6-13/h7-10,13,15-16,20H,3-6,11-12H2,1-2H3/t15-,16+,20?.
What are the key properties of 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 451.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(1-cyclopentyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).