5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide

C79H74BBrF6I3N21O13S3 — CID 167632201

About 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide

5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide (PubChem CID 167632201) has the molecular formula C79H74BBrF6I3N21O13S3 and a molecular weight of 2207.21 g/mol. Its IUPAC name is 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide.

Molecular Properties

• Compound Name: 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide
• PubChem CID: 167632201
• Molecular Formula: C79H74BBrF6I3N21O13S3
• Molecular Weight: 2207.21 g/mol
• Exact Mass: 2205.13
• IUPAC Name: 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C#N)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C#N)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.I.II.N#Cc1ncc(Br)cn1
• InChI: InChI=1S/C27H33BF2N4O6S.C26H23F2N7O4S.C21H15F2N7O3S.C5H2BrN3.I2.HI/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-2-9-40(37,38)34-24-19(27)7-6-17(22(24)28)25(36)23-18-10-15(16-13-30-20(11-29)31-14-16)12-32-26(18)35(33-23)21-5-3-4-8-39-21;1-2-5-34(32,33)30-19-15(22)4-3-13(17(19)23)20(31)18-14-6-11(8-27-21(14)29-28-18)12-9-25-16(7-24)26-10-12;6-4-2-8-5(1-7)9-3-4;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;6-7,10,12-14,21,34H,2-5,8-9H2,1H3;3-4,6,8-10,30H,2,5H2,1H3,(H,27,28,29);2-3H;;1H
• InChIKey: AYMGESKUVYZQOF-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 478.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.21
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide?

The IUPAC name of 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide (CID 167632201) is 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide.

What is the SMILES notation for 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide?

The canonical SMILES for 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C#N)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C#N)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.I.II.N#Cc1ncc(Br)cn1.

What is the InChIKey of 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide?

The InChIKey is AYMGESKUVYZQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BF2N4O6S.C26H23F2N7O4S.C21H15F2N7O3S.C5H2BrN3.I2.HI/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-2-9-40(37,38)34-24-19(27)7-6-17(22(24)28)25(36)23-18-10-15(16-13-30-20(11-29)31-14-16)12-32-26(18)35(33-23)21-5-3-4-8-39-21;1-2-5-34(32,33)30-19-15(22)4-3-13(17(19)23)20(31)18-14-6-11(8-27-21(14)29-28-18)12-9-25-16(7-24)26-10-12;6-4-2-8-5(1-7)9-3-4;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;6-7,10,12-14,21,34H,2-5,8-9H2,1H3;3-4,6,8-10,30H,2,5H2,1H3,(H,27,28,29);2-3H;;1H.

What are the key properties of 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide?

5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide has a molecular weight of 2207.21 g/mol, XLogP of 14.66, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyrimidine-2-carbonitrile;N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(2-cyanopyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular iodine;hydroiodide is sourced from PubChem (CID 167632201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).