About 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200986) has the molecular formula C28H39N7O2
and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one.
Molecular Properties
| Compound Name | 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one |
|---|
| PubChem CID | 130200986 |
|---|
| Molecular Formula | C28H39N7O2 |
|---|
| Molecular Weight | 505.67 g/mol |
|---|
| Exact Mass | 505.32 |
|---|
| IUPAC Name | 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one |
|---|
| SMILES | CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNCC3)nc1)C(=O)N2CC1(O)CCC1 |
|---|
| InChI | InChI=1S/C28H39N7O2/c1-29-28(22-6-3-2-4-7-22)12-10-26(11-13-28)20-34(25(36)35(26)21-27(37)8-5-9-27)23-18-31-24(32-19-23)33-16-14-30-15-17-33/h2-4,6-7,18-19,29-30,37H,5,8-17,20-21H2,1H3 |
|---|
| InChIKey | VVPXICNGCLLAOI-UHFFFAOYSA-N |
|---|
| XLogP | 2.47 |
|---|
| TPSA | 96.86 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.67 |
| LogP ≤ 5 | 2.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one (CID 130200986) is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNCC3)nc1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is VVPXICNGCLLAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-29-28(22-6-3-2-4-7-22)12-10-26(11-13-28)20-34(25(36)35(26)21-27(37)8-5-9-27)23-18-31-24(32-19-23)33-16-14-30-15-17-33/h2-4,6-7,18-19,29-30,37H,5,8-17,20-21H2,1H3.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 505.67 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).