ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

C23H35FN7O4S- — CID 155715346

About ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (PubChem CID 155715346) has the molecular formula C23H35FN7O4S- and a molecular weight of 524.64 g/mol. Its IUPAC name is ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
• PubChem CID: 155715346
• Molecular Formula: C23H35FN7O4S-
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.25
• IUPAC Name: ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(N(C)C2CC(CC)N3CCC3C2)nc(Nc2cc(C)[nH]n2)c1F.CCS(=O)[O-]
• InChI: InChI=1S/C21H30FN7O2.C2H6O2S/c1-5-13-10-15(11-14-7-8-29(13)14)28(4)21-24-18(20(30)31-6-2)17(22)19(25-21)23-16-9-12(3)26-27-16;1-2-5(3)4/h9,13-15H,5-8,10-11H2,1-4H3,(H2,23,24,25,26,27);2H2,1H3,(H,3,4)/p-1
• InChIKey: PVEIKZXRMQZPNY-UHFFFAOYSA-M
• XLogP: 2.90
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?

The IUPAC name of ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (CID 155715346) is ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.

What is the SMILES notation for ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?

The canonical SMILES for ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is CCOC(=O)c1nc(N(C)C2CC(CC)N3CCC3C2)nc(Nc2cc(C)[nH]n2)c1F.CCS(=O)[O-].

What is the InChIKey of ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?

The InChIKey is PVEIKZXRMQZPNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30FN7O2.C2H6O2S/c1-5-13-10-15(11-14-7-8-29(13)14)28(4)21-24-18(20(30)31-6-2)17(22)19(25-21)23-16-9-12(3)26-27-16;1-2-5(3)4/h9,13-15H,5-8,10-11H2,1-4H3,(H2,23,24,25,26,27);2H2,1H3,(H,3,4)/p-1.

What are the key properties of ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?

ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 155715346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).