About N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide (PubChem CID 155289262) has the molecular formula C29H28N6O2
and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide.
Molecular Properties
| Compound Name | N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide |
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| PubChem CID | 155289262 |
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| Molecular Formula | C29H28N6O2 |
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| Molecular Weight | 492.58 g/mol |
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| Exact Mass | 492.23 |
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| IUPAC Name | N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide |
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| SMILES | CC#CC(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12 |
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| InChI | InChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1 |
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| InChIKey | NYJNJBQWBJXYJJ-FQEVSTJZSA-N |
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| XLogP | 4.92 |
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| TPSA | 101.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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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 | 492.58 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 3 |
| 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 N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide?
The IUPAC name of N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide (CID 155289262) is N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide.
What is the SMILES notation for N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide?
The canonical SMILES for N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide is CC#CC(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.
What is the InChIKey of N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide?
The InChIKey is NYJNJBQWBJXYJJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1.
What are the key properties of N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide?
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide has a molecular weight of 492.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]but-2-ynamide is sourced from PubChem (CID 155289262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).