About N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide
N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide (PubChem CID 59198000) has the molecular formula C29H30FN7O2
and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide |
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| PubChem CID | 59198000 |
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| Molecular Formula | C29H30FN7O2 |
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| Molecular Weight | 527.60 g/mol |
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| Exact Mass | 527.24 |
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| IUPAC Name | N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)cc1Nc1nccc(-c2cncc(OCCF)c2)n1 |
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| InChI | InChI=1S/C29H30FN7O2/c1-20-5-7-23(34-28(38)21-6-8-27(33-18-21)37-12-3-2-4-13-37)16-26(20)36-29-32-11-9-25(35-29)22-15-24(19-31-17-22)39-14-10-30/h5-9,11,15-19H,2-4,10,12-14H2,1H3,(H,34,38)(H,32,35,36) |
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| InChIKey | YWYGDJABBQABPP-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 105.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.60 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide (CID 59198000) is N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)cc1Nc1nccc(-c2cncc(OCCF)c2)n1.
What is the InChIKey of N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide?
The InChIKey is YWYGDJABBQABPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-20-5-7-23(34-28(38)21-6-8-27(33-18-21)37-12-3-2-4-13-37)16-26(20)36-29-32-11-9-25(35-29)22-15-24(19-31-17-22)39-14-10-30/h5-9,11,15-19H,2-4,10,12-14H2,1H3,(H,34,38)(H,32,35,36).
What are the key properties of N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide?
N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylphenyl]-6-piperidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 59198000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).