2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)

C37H44FN5O8S2-2 — CID 176541360

About 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)

2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate) (PubChem CID 176541360) has the molecular formula C37H44FN5O8S2-2 and a molecular weight of 769.92 g/mol. Its IUPAC name is 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)
• PubChem CID: 176541360
• Molecular Formula: C37H44FN5O8S2-2
• Molecular Weight: 769.92 g/mol
• Exact Mass: 769.26
• IUPAC Name: 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCNCC2)C1)C(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C23H30FN5O2.2C7H8O3S/c1-4-29(16(2)3)22(30)18-11-17(24)5-6-19(18)31-20-12-26-15-27-21(20)28-13-23(14-28)7-9-25-10-8-23;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-6,11-12,15-16,25H,4,7-10,13-14H2,1-3H3;2*2-5H,1H3,(H,8,9,10)/p-2
• InChIKey: VXRJUGCDVVWUNL-UHFFFAOYSA-L
• XLogP: 5.27
• TPSA: 184.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)?

The IUPAC name of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate) (CID 176541360) is 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate).

What is the SMILES notation for 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate) is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCNCC2)C1)C(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)?

The InChIKey is VXRJUGCDVVWUNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H30FN5O2.2C7H8O3S/c1-4-29(16(2)3)22(30)18-11-17(24)5-6-19(18)31-20-12-26-15-27-21(20)28-13-23(14-28)7-9-25-10-8-23;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-6,11-12,15-16,25H,4,7-10,13-14H2,1-3H3;2*2-5H,1H3,(H,8,9,10)/p-2.

What are the key properties of 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)?

2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 769.92 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 176541360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).