About [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone (PubChem CID 125003731) has the molecular formula C26H27N7O2
and a molecular weight of 469.55 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone |
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| PubChem CID | 125003731 |
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| Molecular Formula | C26H27N7O2 |
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| Molecular Weight | 469.55 g/mol |
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| Exact Mass | 469.22 |
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| IUPAC Name | [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone |
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| SMILES | COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1 |
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| InChI | InChI=1S/C26H27N7O2/c1-32-16-19(14-30-32)22-13-18(9-10-28-22)25(34)33-11-4-3-8-23(33)24-21(15-29-26(27)31-24)17-6-5-7-20(12-17)35-2/h5-7,9-10,12-16,23H,3-4,8,11H2,1-2H3,(H2,27,29,31)/t23-/m0/s1 |
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| InChIKey | STNKCARFPODBLL-QHCPKHFHSA-N |
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| XLogP | 3.90 |
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| TPSA | 112.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 469.55 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The IUPAC name of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone (CID 125003731) is [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone is COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1.
What is the InChIKey of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The InChIKey is STNKCARFPODBLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-32-16-19(14-30-32)22-13-18(9-10-28-22)25(34)33-11-4-3-8-23(33)24-21(15-29-26(27)31-24)17-6-5-7-20(12-17)35-2/h5-7,9-10,12-16,23H,3-4,8,11H2,1-2H3,(H2,27,29,31)/t23-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone has a molecular weight of 469.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 125003731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).