4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide

C29H34FN6O2PS — CID 177358707

About 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide

4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide (PubChem CID 177358707) has the molecular formula C29H34FN6O2PS and a molecular weight of 580.67 g/mol. Its IUPAC name is 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide
• PubChem CID: 177358707
• Molecular Formula: C29H34FN6O2PS
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide
• SMILES: CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(P(C)(C)=O)cc4)c3)c(F)c(SC3CCNCC3)nc12
• InChI: InChI=1S/C29H34FN6O2PS/c1-18(2)24-17-32-36-26(24)35-29(40-23-12-14-31-15-13-23)25(30)27(36)33-20-6-5-7-21(16-20)34-28(37)19-8-10-22(11-9-19)39(3,4)38/h5-11,16-18,23,31,33H,12-15H2,1-4H3,(H,34,37)
• InChIKey: IWBHHSMTKMOSGW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide?

The IUPAC name of 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide (CID 177358707) is 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(P(C)(C)=O)cc4)c3)c(F)c(SC3CCNCC3)nc12.

What is the InChIKey of 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide?

The InChIKey is IWBHHSMTKMOSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN6O2PS/c1-18(2)24-17-32-36-26(24)35-29(40-23-12-14-31-15-13-23)25(30)27(36)33-20-6-5-7-21(16-20)34-28(37)19-8-10-22(11-9-19)39(3,4)38/h5-11,16-18,23,31,33H,12-15H2,1-4H3,(H,34,37).

What are the key properties of 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide?

4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide has a molecular weight of 580.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide is sourced from PubChem (CID 177358707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).