N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

C49H57BFN11O7S2 — CID 157262389

About N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 157262389) has the molecular formula C49H57BFN11O7S2 and a molecular weight of 1006.01 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
• PubChem CID: 157262389
• Molecular Formula: C49H57BFN11O7S2
• Molecular Weight: 1006.01 g/mol
• Exact Mass: 1005.40
• IUPAC Name: N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)N5CCCC5)C4)n3)c3cnc(C)nc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cnc(C)nc32)cc1
• InChI: InChI=1S/C29H33FN8O3S.C20H24BN3O4S/c1-18-8-10-22(11-9-18)42(40,41)38-17-24(23-15-31-19(2)33-28(23)38)26-32-16-25(30)27(36-26)34-20-6-5-7-21(14-20)35-29(39)37-12-3-4-13-37;1-13-7-9-15(10-8-13)29(25,26)24-12-17(16-11-22-14(2)23-18(16)24)21-27-19(3,4)20(5,6)28-21/h8-11,15-17,20-21H,3-7,12-14H2,1-2H3,(H,35,39)(H,32,34,36);7-12H,1-6H3/t20-,21+;/m1./s1
• InChIKey: AXPMMOKKUXGVAA-BHDTVMLSSA-N
• XLogP: 6.99
• TPSA: 218.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.01
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?

The IUPAC name of N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (CID 157262389) is N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)N5CCCC5)C4)n3)c3cnc(C)nc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cnc(C)nc32)cc1.

What is the InChIKey of N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?

The InChIKey is AXPMMOKKUXGVAA-BHDTVMLSSA-N. The full InChI is InChI=1S/C29H33FN8O3S.C20H24BN3O4S/c1-18-8-10-22(11-9-18)42(40,41)38-17-24(23-15-31-19(2)33-28(23)38)26-32-16-25(30)27(36-26)34-20-6-5-7-21(14-20)35-29(39)37-12-3-4-13-37;1-13-7-9-15(10-8-13)29(25,26)24-12-17(16-11-22-14(2)23-18(16)24)21-27-19(3,4)20(5,6)28-21/h8-11,15-17,20-21H,3-7,12-14H2,1-2H3,(H,35,39)(H,32,34,36);7-12H,1-6H3/t20-,21+;/m1./s1.

What are the key properties of N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?

N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 1006.01 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[5-fluoro-2-[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;2-methyl-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 157262389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).