5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine

C88H88Cl4F4N22O9S4 — CID 158071013

About 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine

5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine (PubChem CID 158071013) has the molecular formula C88H88Cl4F4N22O9S4 and a molecular weight of 1943.89 g/mol. Its IUPAC name is 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine
• PubChem CID: 158071013
• Molecular Formula: C88H88Cl4F4N22O9S4
• Molecular Weight: 1943.89 g/mol
• Exact Mass: 1940.47
• IUPAC Name: 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine
• SMILES: C.CN[C@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.COC(=O)N[C@H]1CCCC[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCC[C@@H]4N)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H26ClFN6O4S.C24H24ClFN6O2S.C19H14ClFN4O3S2.C18H20ClFN6.CH4/c1-15-7-9-17(10-8-15)39(36,37)34-14-19(18-11-16(27)12-30-25(18)34)23-29-13-20(28)24(33-23)31-21-5-3-4-6-22(21)32-26(35)38-2;1-14-6-8-16(9-7-14)35(33,34)32-13-18(17-10-15(25)11-29-24(17)32)22-28-12-19(26)23(31-22)30-21-5-3-2-4-20(21)27;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-21-14-4-2-3-5-15(14)25-18-13(20)9-24-17(26-18)12-8-23-16-11(12)6-10(19)7-22-16;/h7-14,21-22H,3-6H2,1-2H3,(H,32,35)(H,29,31,33);6-13,20-21H,2-5,27H2,1H3,(H,28,30,31);3-10H,1-2H3;6-9,14-15,21H,2-5H2,1H3,(H,22,23)(H,24,25,26);1H4/t21-,22-;20-,21-;;14-,15-;/m00.0./s1
• InChIKey: FLUXVHRACGJTNQ-ZOFXUNBGSA-N
• XLogP: 17.38
• TPSA: 417.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1943.89
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine?

The IUPAC name of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine (CID 158071013) is 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine.

What is the SMILES notation for 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine?

The canonical SMILES for 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine is C.CN[C@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.COC(=O)N[C@H]1CCCC[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCC[C@@H]4N)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine?

The InChIKey is FLUXVHRACGJTNQ-ZOFXUNBGSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S.C24H24ClFN6O2S.C19H14ClFN4O3S2.C18H20ClFN6.CH4/c1-15-7-9-17(10-8-15)39(36,37)34-14-19(18-11-16(27)12-30-25(18)34)23-29-13-20(28)24(33-23)31-21-5-3-4-6-22(21)32-26(35)38-2;1-14-6-8-16(9-7-14)35(33,34)32-13-18(17-10-15(25)11-29-24(17)32)22-28-12-19(26)23(31-22)30-21-5-3-2-4-20(21)27;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-21-14-4-2-3-5-15(14)25-18-13(20)9-24-17(26-18)12-8-23-16-11(12)6-10(19)7-22-16;/h7-14,21-22H,3-6H2,1-2H3,(H,32,35)(H,29,31,33);6-13,20-21H,2-5,27H2,1H3,(H,28,30,31);3-10H,1-2H3;6-9,14-15,21H,2-5H2,1H3,(H,22,23)(H,24,25,26);1H4/t21-,22-;20-,21-;;14-,15-;/m00.0./s1.

What are the key properties of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine?

5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine has a molecular weight of 1943.89 g/mol, XLogP of 17.38, 19 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;methane;methyl N-[(1S,2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;trans-(1S,2S)-2-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,2-diamine;trans-(1S,2S)-2-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 158071013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).