About N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25071188) has the molecular formula C26H35N7O2S
and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
Molecular Properties
| Compound Name | N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide |
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| PubChem CID | 25071188 |
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| Molecular Formula | C26H35N7O2S |
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| Molecular Weight | 509.68 g/mol |
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| Exact Mass | 509.26 |
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| IUPAC Name | N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide |
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| SMILES | CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C(C)(C)OC)CC3)n2)cc1 |
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| InChI | InChI=1S/C26H35N7O2S/c1-6-24(34)27-19-7-9-20(10-8-19)36-25-29-21(28-22-15-17(2)31-32-22)16-23(30-25)33-13-11-18(12-14-33)26(3,4)35-5/h7-10,15-16,18H,6,11-14H2,1-5H3,(H,27,34)(H2,28,29,30,31,32) |
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| InChIKey | SCUKBAUDNYXUQD-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 108.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.68 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25071188) is N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C(C)(C)OC)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is SCUKBAUDNYXUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-6-24(34)27-19-7-9-20(10-8-19)36-25-29-21(28-22-15-17(2)31-32-22)16-23(30-25)33-13-11-18(12-14-33)26(3,4)35-5/h7-10,15-16,18H,6,11-14H2,1-5H3,(H,27,34)(H2,28,29,30,31,32).
What are the key properties of N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 509.68 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2-methoxypropan-2-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25071188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).