About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone (PubChem CID 53353565) has the molecular formula C27H29ClN6O2
and a molecular weight of 505.02 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone |
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| PubChem CID | 53353565 |
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| Molecular Formula | C27H29ClN6O2 |
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| Molecular Weight | 505.02 g/mol |
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| Exact Mass | 504.20 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C27H29ClN6O2/c1-3-24-22(7-4-19-5-9-25(29)30-15-19)26(32-17-31-24)20-6-8-21(23(28)14-20)27(36)34-12-10-33(11-13-34)18(2)16-35/h5-6,8-9,14-15,17-18,35H,3,10-13,16H2,1-2H3,(H2,29,30) |
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| InChIKey | HTQDGBRDNHEJRY-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 108.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.02 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone (CID 53353565) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
The InChIKey is HTQDGBRDNHEJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-3-24-22(7-4-19-5-9-25(29)30-15-19)26(32-17-31-24)20-6-8-21(23(28)14-20)27(36)34-12-10-33(11-13-34)18(2)16-35/h5-6,8-9,14-15,17-18,35H,3,10-13,16H2,1-2H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone has a molecular weight of 505.02 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).