methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C50H62F2N8O12S2 — CID 159656741

About methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 159656741) has the molecular formula C50H62F2N8O12S2 and a molecular weight of 1069.22 g/mol. Its IUPAC name is methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
• PubChem CID: 159656741
• Molecular Formula: C50H62F2N8O12S2
• Molecular Weight: 1069.22 g/mol
• Exact Mass: 1068.39
• IUPAC Name: methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
• SMILES: C.C.CCOC(Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2C=CC(C1)N2C(=O)OC)OCC.COC(=O)N1C2C=CC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
• InChI: InChI=1S/C26H33FN4O7S.C22H21FN4O5S.2CH4/c1-5-36-23(37-6-2)14-20-24(30-22-10-9-19(13-21(22)27)39(4,33)34)28-15-29-25(20)38-18-11-16-7-8-17(12-18)31(16)26(32)35-3;1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30;;/h7-10,13,15-18,23H,5-6,11-12,14H2,1-4H3,(H,28,29,30);3-8,11-15H,9-10H2,1-2H3;2*1H4
• InChIKey: MSGUAQHOSFJTCS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 232.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.22
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

The IUPAC name of methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 159656741) is methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

What is the SMILES notation for methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

The canonical SMILES for methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is C.C.CCOC(Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2C=CC(C1)N2C(=O)OC)OCC.COC(=O)N1C2C=CC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.

What is the InChIKey of methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

The InChIKey is MSGUAQHOSFJTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O7S.C22H21FN4O5S.2CH4/c1-5-36-23(37-6-2)14-20-24(30-22-10-9-19(13-21(22)27)39(4,33)34)28-15-29-25(20)38-18-11-16-7-8-17(12-18)31(16)26(32)35-3;1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30;;/h7-10,13,15-18,23H,5-6,11-12,14H2,1-4H3,(H,28,29,30);3-8,11-15H,9-10H2,1-2H3;2*1H4.

What are the key properties of methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?

methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 1069.22 g/mol, XLogP of 7.77, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 3-[5-(2,2-diethoxyethyl)-6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate;methyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 159656741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).