About 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201520) has the molecular formula C28H38N6O3
and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
Molecular Properties
| Compound Name | 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one |
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| PubChem CID | 130201520 |
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| Molecular Formula | C28H38N6O3 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.30 |
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| IUPAC Name | 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one |
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| SMILES | CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCOCC3)nc1)C(=O)N2CC1(O)CCC1 |
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| InChI | InChI=1S/C28H38N6O3/c1-29-28(22-6-3-2-4-7-22)12-10-26(11-13-28)20-33(25(35)34(26)21-27(36)8-5-9-27)23-18-30-24(31-19-23)32-14-16-37-17-15-32/h2-4,6-7,18-19,29,36H,5,8-17,20-21H2,1H3 |
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| InChIKey | KWVOQUAYMVJLGD-UHFFFAOYSA-N |
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| XLogP | 2.90 |
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| TPSA | 94.06 Ų |
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| H-Bond Donors | 2 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201520) is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCOCC3)nc1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KWVOQUAYMVJLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-29-28(22-6-3-2-4-7-22)12-10-26(11-13-28)20-33(25(35)34(26)21-27(36)8-5-9-27)23-18-30-24(31-19-23)32-14-16-37-17-15-32/h2-4,6-7,18-19,29,36H,5,8-17,20-21H2,1H3.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 506.65 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).