About 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one (PubChem CID 155177171) has the molecular formula C29H34FN9O
and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one.
Molecular Properties
| Compound Name | 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one |
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| PubChem CID | 155177171 |
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| Molecular Formula | C29H34FN9O |
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| Molecular Weight | 543.65 g/mol |
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| Exact Mass | 543.29 |
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| IUPAC Name | 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one |
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| SMILES | Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1 |
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| InChI | InChI=1S/C29H34FN9O/c1-18-13-24(34-25-14-19(2)36-37-25)35-27(33-18)21-7-10-29(11-8-21)9-4-12-38(28(29)40)20(3)22-5-6-26(31-15-22)39-17-23(30)16-32-39/h5-6,13-17,20-21H,4,7-12H2,1-3H3,(H2,33,34,35,36,37)/t20-,21?,29?/m0/s1 |
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| InChIKey | VLUBMNLERLEJHE-JPZAJBPPSA-N |
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| XLogP | 5.31 |
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| TPSA | 117.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.65 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one (CID 155177171) is 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one is Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1.
What is the InChIKey of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one?
The InChIKey is VLUBMNLERLEJHE-JPZAJBPPSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-18-13-24(34-25-14-19(2)36-37-25)35-27(33-18)21-7-10-29(11-8-21)9-4-12-38(28(29)40)20(3)22-5-6-26(31-15-22)39-17-23(30)16-32-39/h5-6,13-17,20-21H,4,7-12H2,1-3H3,(H2,33,34,35,36,37)/t20-,21?,29?/m0/s1.
What are the key properties of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one?
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one has a molecular weight of 543.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155177171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).