carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten

C79H82Cl6F7N14O8S5W- — CID 165102566

About carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten

carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten (PubChem CID 165102566) has the molecular formula C79H82Cl6F7N14O8S5W- and a molecular weight of 2045.49 g/mol. Its IUPAC name is carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten.

Molecular Properties

• Compound Name: carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten
• PubChem CID: 165102566
• Molecular Formula: C79H82Cl6F7N14O8S5W-
• Molecular Weight: 2045.49 g/mol
• Exact Mass: 2041.26
• IUPAC Name: carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten
• SMILES: C.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(SC)c1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(SC)c1F.CSc1nc(-c2c[nH]c3ncc(F)cc23)nc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.CSc1nc(Cl)nc(Cl)c1F.Fc1c(Cl)nc(Cl)nc1Cl.[CH3-].[W]
• InChI: InChI=1S/C30H30F2N4O4S2.C22H22F2N4O2S.C16H20ClFN2O2S.C5H3Cl2FN2S.C4Cl3FN2.CH4.CH3.W/c1-16-4-10-20(11-5-16)42(38,39)36-15-23(22-12-19(31)14-33-28(22)36)27-34-24(26(32)29(35-27)41-3)13-21-17-6-8-18(9-7-17)25(21)30(37)40-2;1-31-21-18(24)16(7-13-10-2-4-11(5-3-10)17(13)22(29)30)27-20(28-21)15-9-26-19-14(15)6-12(23)8-25-19;1-22-15(21)12-9-5-3-8(4-6-9)10(12)7-11-13(18)14(23-2)20-16(17)19-11;1-11-4-2(8)3(6)9-5(7)10-4;5-2-1(8)3(6)10-4(7)9-2;;;/h4-5,10-12,14-15,17-18,21,25H,6-9,13H2,1-3H3;6,8-11,13,17H,2-5,7H2,1H3,(H,25,26)(H,29,30);8-10,12H,3-7H2,1-2H3;1H3;;1H4;1H3;/q;;;;;;-1;/t17?,18?,21-,25-;10?,11?,13-,17-;8?,9?,10-,12-;;;;;/m000...../s1
• InChIKey: RKWLHCYWWZUVJQ-XEMRAUINSA-N
• XLogP: 20.57
• TPSA: 299.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.49
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten?

The IUPAC name of carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten (CID 165102566) is carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten.

What is the SMILES notation for carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten?

The canonical SMILES for carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten is C.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(SC)c1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(SC)c1F.CSc1nc(-c2c[nH]c3ncc(F)cc23)nc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.CSc1nc(Cl)nc(Cl)c1F.Fc1c(Cl)nc(Cl)nc1Cl.[CH3-].[W].

What is the InChIKey of carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten?

The InChIKey is RKWLHCYWWZUVJQ-XEMRAUINSA-N. The full InChI is InChI=1S/C30H30F2N4O4S2.C22H22F2N4O2S.C16H20ClFN2O2S.C5H3Cl2FN2S.C4Cl3FN2.CH4.CH3.W/c1-16-4-10-20(11-5-16)42(38,39)36-15-23(22-12-19(31)14-33-28(22)36)27-34-24(26(32)29(35-27)41-3)13-21-17-6-8-18(9-7-17)25(21)30(37)40-2;1-31-21-18(24)16(7-13-10-2-4-11(5-3-10)17(13)22(29)30)27-20(28-21)15-9-26-19-14(15)6-12(23)8-25-19;1-22-15(21)12-9-5-3-8(4-6-9)10(12)7-11-13(18)14(23-2)20-16(17)19-11;1-11-4-2(8)3(6)9-5(7)10-4;5-2-1(8)3(6)10-4(7)9-2;;;/h4-5,10-12,14-15,17-18,21,25H,6-9,13H2,1-3H3;6,8-11,13,17H,2-5,7H2,1H3,(H,25,26)(H,29,30);8-10,12H,3-7H2,1-2H3;1H3;;1H4;1H3;/q;;;;;;-1;/t17?,18?,21-,25-;10?,11?,13-,17-;8?,9?,10-,12-;;;;;/m000...../s1.

What are the key properties of carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten?

carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten has a molecular weight of 2045.49 g/mol, XLogP of 20.57, 17 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2,4-dichloro-5-fluoro-6-methylsulfanylpyrimidine;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;methyl (2S,3S)-3-[(2-chloro-5-fluoro-6-methylsulfanylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;2,4,6-trichloro-5-fluoropyrimidine;tungsten is sourced from PubChem (CID 165102566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).