Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)

C₁₈₇H₁₈₉B₂Br₂ClF₃K₂N₃₇O₂₀S — CID 162047905

About Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)

Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine) (PubChem CID 162047905) has the molecular formula C₁₈₇H₁₈₉B₂Br₂ClF₃K₂N₃₇O₂₀S and a molecular weight of 3658.95 g/mol. Its IUPAC name is dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine).

Molecular Properties

• Compound Name: Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)
• PubChem CID: 162047905
• Molecular Formula: C₁₈₇H₁₈₉B₂Br₂ClF₃K₂N₃₇O₂₀S
• Molecular Weight: 3658.95 g/mol
• Exact Mass: 3654.21
• IUPAC Name: dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)
• SMILES: Brc1cnc2cc[nH]c2c1.Brc1cnc2ccn(-c3ncccn3)c2c1.CC1(C)OB(c2cnc3ccn(-c4ncccn4)c3c2)OC1(C)C.CC1(C)OB(c2cnc3ccn(-c4ncccn4)c3c2)OC1(C)C.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.Clc1ncccn1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/3C28H29N5O2.C28H27N5O2.C18H20F3NO5S.2C17H19BN4O2.C11H7BrN4.C7H5BrN2.C4H3ClN2.CH2O3.2K.H/c4*1-28(2)25(20-7-4-3-5-8-20)33(27(34)35-28)22-11-9-19(10-12-22)21-17-24-23(31-18-21)13-16-32(24)26-29-14-6-15-30-26;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;2*1-16(2)17(3,4)24-18(23-16)12-10-14-13(21-11-12)6-9-22(14)15-19-7-5-8-20-15;12-8-6-10-9(15-7-8)2-5-16(10)11-13-3-1-4-14-11;8-5-3-7-6(10-4-5)1-2-9-7;5-4-6-2-1-3-7-4;2-1-4-3;;;/h3*3-8,13-19,22,25H,9-12H2,1-2H3;3-9,13-18,22,25H,10-12H2,1-2H3;3-7,10,13,15H,8-9,11H2,1-2H3;2*5-11H,1-4H3;1-7H;1-4,9H;1-3H;1,3H;;;/q;;;;;;;;;;;2*+1;-1/p-1/t3*19?,22?,25-;22-,25-;13-,15-;;;;;;;;;/m00000........./s1
• InChIKey: JDRVCCQTHKAOJF-POOIIJGVSA-M
• XLogP: 30.24
• TPSA: 637.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 51
• Rotatable Bonds: 26
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3658.95
LogP ≤ 5	30.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)?

The IUPAC name of Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine) (CID 162047905) is dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine).

What is the SMILES notation for Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)?

The canonical SMILES for Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine) is Brc1cnc2cc[nH]c2c1.Brc1cnc2ccn(-c3ncccn3)c2c1.CC1(C)OB(c2cnc3ccn(-c4ncccn4)c3c2)OC1(C)C.CC1(C)OB(c2cnc3ccn(-c4ncccn4)c3c2)OC1(C)C.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.Clc1ncccn1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)?

The InChIKey is JDRVCCQTHKAOJF-POOIIJGVSA-M. The full InChI is InChI=1S/3C28H29N5O2.C28H27N5O2.C18H20F3NO5S.2C17H19BN4O2.C11H7BrN4.C7H5BrN2.C4H3ClN2.CH2O3.2K.H/c4*1-28(2)25(20-7-4-3-5-8-20)33(27(34)35-28)22-11-9-19(10-12-22)21-17-24-23(31-18-21)13-16-32(24)26-29-14-6-15-30-26;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;2*1-16(2)17(3,4)24-18(23-16)12-10-14-13(21-11-12)6-9-22(14)15-19-7-5-8-20-15;12-8-6-10-9(15-7-8)2-5-16(10)11-13-3-1-4-14-11;8-5-3-7-6(10-4-5)1-2-9-7;5-4-6-2-1-3-7-4;2-1-4-3;;;/h3*3-8,13-19,22,25H,9-12H2,1-2H3;3-9,13-18,22,25H,10-12H2,1-2H3;3-7,10,13,15H,8-9,11H2,1-2H3;2*5-11H,1-4H3;1-7H;1-4,9H;1-3H;1,3H;;;/q;;;;;;;;;;;2*+1;-1/p-1/t3*19?,22?,25-;22-,25-;13-,15-;;;;;;;;;/m00000........./s1.

What are the key properties of Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)?

Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine) has a molecular weight of 3658.95 g/mol, XLogP of 30.24, 26 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for Dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine) is sourced from PubChem (CID 162047905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162047905 — identifiers, structure, computed properties (public domain)

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