5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

C114H86BrClF4N26O — CID 167610534

About 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (PubChem CID 167610534) has the molecular formula C114H86BrClF4N26O and a molecular weight of 2027.47 g/mol. Its IUPAC name is 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.

Molecular Properties

• Compound Name: 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
• PubChem CID: 167610534
• Molecular Formula: C114H86BrClF4N26O
• Molecular Weight: 2027.47 g/mol
• Exact Mass: 2024.63
• IUPAC Name: 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
• SMILES: CN(C)CCOc1ccc2c(c1)CN(c1nccc(-c3cc(F)cc(C#Cc4ccc5[nH]ncc5c4)c3)n1)C2.CN1CCN(c2ccc3c(c2)CN(c2nccc(-c4cc(F)cc(C#Cc5ccc6[nH]ncc6c5)n4)n2)C3)CC1.Fc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(Br)cc4C3)n2)c1.Fc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(Cl)cc4C3)n2)c1
• InChI: InChI=1S/C31H27FN8.C31H27FN6O.C26H16BrFN6.C26H16ClFN6/c1-38-10-12-39(13-11-38)27-6-4-22-19-40(20-24(22)15-27)31-33-9-8-29(36-31)30-17-25(32)16-26(35-30)5-2-21-3-7-28-23(14-21)18-34-37-28;1-37(2)11-12-39-28-7-6-23-19-38(20-26(23)17-28)31-33-10-9-29(35-31)24-14-22(15-27(32)16-24)4-3-21-5-8-30-25(13-21)18-34-36-30;2*27-20-4-3-17-14-34(15-19(17)10-20)26-29-8-7-24(32-26)25-12-21(28)11-22(31-25)5-1-16-2-6-23-18(9-16)13-30-33-23/h3-4,6-9,14-18H,10-13,19-20H2,1H3,(H,34,37);5-10,13-18H,11-12,19-20H2,1-2H3,(H,34,36);2*2-4,6-13H,14-15H2,(H,30,33)
• InChIKey: KZDGDBAXENIQNO-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 288.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.47
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

The IUPAC name of 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (CID 167610534) is 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.

What is the SMILES notation for 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

The canonical SMILES for 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is CN(C)CCOc1ccc2c(c1)CN(c1nccc(-c3cc(F)cc(C#Cc4ccc5[nH]ncc5c4)c3)n1)C2.CN1CCN(c2ccc3c(c2)CN(c2nccc(-c4cc(F)cc(C#Cc5ccc6[nH]ncc6c5)n4)n2)C3)CC1.Fc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(Br)cc4C3)n2)c1.Fc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(Cl)cc4C3)n2)c1.

What is the InChIKey of 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

The InChIKey is KZDGDBAXENIQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8.C31H27FN6O.C26H16BrFN6.C26H16ClFN6/c1-38-10-12-39(13-11-38)27-6-4-22-19-40(20-24(22)15-27)31-33-9-8-29(36-31)30-17-25(32)16-26(35-30)5-2-21-3-7-28-23(14-21)18-34-37-28;1-37(2)11-12-39-28-7-6-23-19-38(20-26(23)17-28)31-33-10-9-29(35-31)24-14-22(15-27(32)16-24)4-3-21-5-8-30-25(13-21)18-34-36-30;2*27-20-4-3-17-14-34(15-19(17)10-20)26-29-8-7-24(32-26)25-12-21(28)11-22(31-25)5-1-16-2-6-23-18(9-16)13-30-33-23/h3-4,6-9,14-18H,10-13,19-20H2,1H3,(H,34,37);5-10,13-18H,11-12,19-20H2,1-2H3,(H,34,36);2*2-4,6-13H,14-15H2,(H,30,33).

What are the key properties of 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole has a molecular weight of 2027.47 g/mol, XLogP of 19.61, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;5-[2-[6-[2-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-4-fluoro-2-pyridinyl]ethynyl]-1H-indazole;2-[[2-[4-[3-fluoro-5-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]-N,N-dimethylethanamine;5-[2-[4-fluoro-6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is sourced from PubChem (CID 167610534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).