sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate

C34H46BrF4N10NaO4S2 — CID 157292786

About sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate

sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate (PubChem CID 157292786) has the molecular formula C34H46BrF4N10NaO4S2 and a molecular weight of 901.83 g/mol. Its IUPAC name is sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate.

Molecular Properties

• Compound Name: sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate
• PubChem CID: 157292786
• Molecular Formula: C34H46BrF4N10NaO4S2
• Molecular Weight: 901.83 g/mol
• Exact Mass: 900.22
• IUPAC Name: sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate
• SMILES: CS(=O)[O-].Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)S(C)(=O)=O)n2)n1.[Na+]
• InChI: InChI=1S/C17H23F2N5O2S.C16H20BrF2N5.CH4O2S.Na/c1-11-6-9-24(23-11)16-21-14(12(2)27(3,25)26)10-15(22-16)20-13-4-7-17(18,19)8-5-13;1-10-5-8-24(23-10)15-21-13(11(2)17)9-14(22-15)20-12-3-6-16(18,19)7-4-12;1-4(2)3;/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,20,21,22);5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,20,21,22);1H3,(H,2,3);/q;;;+1/p-1
• InChIKey: BAZNFOYSANROAZ-UHFFFAOYSA-M
• XLogP: 3.98
• TPSA: 185.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.83
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate?

The IUPAC name of sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate (CID 157292786) is sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate.

What is the SMILES notation for sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate?

The canonical SMILES for sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate is CS(=O)[O-].Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)S(C)(=O)=O)n2)n1.[Na+].

What is the InChIKey of sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate?

The InChIKey is BAZNFOYSANROAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23F2N5O2S.C16H20BrF2N5.CH4O2S.Na/c1-11-6-9-24(23-11)16-21-14(12(2)27(3,25)26)10-15(22-16)20-13-4-7-17(18,19)8-5-13;1-10-5-8-24(23-10)15-21-13(11(2)17)9-14(22-15)20-12-3-6-16(18,19)7-4-12;1-4(2)3;/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,20,21,22);5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,20,21,22);1H3,(H,2,3);/q;;;+1/p-1.

What are the key properties of sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate?

sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate has a molecular weight of 901.83 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate is sourced from PubChem (CID 157292786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).