About 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine
1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine (PubChem CID 176556399) has the molecular formula C24H22FN9O
and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine |
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| PubChem CID | 176556399 |
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| Molecular Formula | C24H22FN9O |
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| Molecular Weight | 471.50 g/mol |
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| Exact Mass | 471.19 |
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| IUPAC Name | 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine |
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| SMILES | CNCC1CN(c2cc(F)ncn2)CCN1c1ncc(C#Cc2ccc(-c3cnco3)nc2)cn1 |
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| InChI | InChI=1S/C24H22FN9O/c1-26-12-19-14-33(23-8-22(25)31-15-32-23)6-7-34(19)24-29-10-18(11-30-24)3-2-17-4-5-20(28-9-17)21-13-27-16-35-21/h4-5,8-11,13,15-16,19,26H,6-7,12,14H2,1H3 |
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| InChIKey | CZXBYGKRKMAWFM-UHFFFAOYSA-N |
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| XLogP | 1.77 |
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| TPSA | 108.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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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 | 471.50 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine (CID 176556399) is 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine is CNCC1CN(c2cc(F)ncn2)CCN1c1ncc(C#Cc2ccc(-c3cnco3)nc2)cn1.
What is the InChIKey of 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine?
The InChIKey is CZXBYGKRKMAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9O/c1-26-12-19-14-33(23-8-22(25)31-15-32-23)6-7-34(19)24-29-10-18(11-30-24)3-2-17-4-5-20(28-9-17)21-13-27-16-35-21/h4-5,8-11,13,15-16,19,26H,6-7,12,14H2,1H3.
What are the key properties of 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine?
1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine has a molecular weight of 471.50 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoropyrimidin-4-yl)-1-[5-[2-[6-(1,3-oxazol-5-yl)-3-pyridinyl]ethynyl]pyrimidin-2-yl]piperazin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 176556399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).