About benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 11642740) has the molecular formula C32H25ClFN5O3
and a molecular weight of 582.04 g/mol. Its IUPAC name is benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
Molecular Properties
| Compound Name | benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
|---|
| PubChem CID | 11642740 |
|---|
| Molecular Formula | C32H25ClFN5O3 |
|---|
| Molecular Weight | 582.04 g/mol |
|---|
| Exact Mass | 581.16 |
|---|
| IUPAC Name | benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
|---|
| SMILES | O=C(OCc1ccccc1)N1CC2C(C1)C2Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1 |
|---|
| InChI | InChI=1S/C32H25ClFN5O3/c33-27-9-5-4-8-23(27)24-14-20-15-35-31(37-29(20)39(30(24)40)22-12-10-21(34)11-13-22)36-28-25-16-38(17-26(25)28)32(41)42-18-19-6-2-1-3-7-19/h1-15,25-26,28H,16-18H2,(H,35,36,37) |
|---|
| InChIKey | MUVGAYUHPGUQBT-UHFFFAOYSA-N |
|---|
| XLogP | 5.92 |
|---|
| TPSA | 89.35 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 582.04 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate 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 benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 11642740) is benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OCc1ccccc1)N1CC2C(C1)C2Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1.
What is the InChIKey of benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MUVGAYUHPGUQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN5O3/c33-27-9-5-4-8-23(27)24-14-20-15-35-31(37-29(20)39(30(24)40)22-12-10-21(34)11-13-22)36-28-25-16-38(17-26(25)28)32(41)42-18-19-6-2-1-3-7-19/h1-15,25-26,28H,16-18H2,(H,35,36,37).
What are the key properties of benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 582.04 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 11642740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).