4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C57H76BBrN12O8S4 — CID 157338971

IUPAC4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESC.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)cc12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(Br)cc12
InChIInChI=1S/C25H30N6O3S2.C18H25BrN4O3S2.C13H17BN2O2.CH4/c1-17-19-14-22(18-4-3-5-21-20(18)15-26-28-21)27-25(30-10-12-34-13-11-30)24(19)35-23(17)16-29-6-8-31(9-7-29)36(2,32)33;1-13-14-11-16(19)20-18(22-7-9-26-10-8-22)17(14)27-15(13)12-21-3-5-23(6-4-21)28(2,24)25;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;/h3-5,14-15H,6-13,16H2,1-2H3,(H,26,28);11H,3-10,12H2,1-2H3;5-8H,1-4H3,(H,15,16);1H4
InChIKeyBGECREZMSAGGJW-UHFFFAOYSA-N
MW1276.29 g/mol
LogP7.84
Rot. Bonds10

About 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 157338971) has the molecular formula C57H76BBrN12O8S4 and a molecular weight of 1276.29 g/mol. Its IUPAC name is 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID157338971
Molecular FormulaC57H76BBrN12O8S4
Molecular Weight1276.29 g/mol
Exact Mass1274.41
IUPAC Name4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESC.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)cc12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(Br)cc12
InChIInChI=1S/C25H30N6O3S2.C18H25BrN4O3S2.C13H17BN2O2.CH4/c1-17-19-14-22(18-4-3-5-21-20(18)15-26-28-21)27-25(30-10-12-34-13-11-30)24(19)35-23(17)16-29-6-8-31(9-7-29)36(2,32)33;1-13-14-11-16(19)20-18(22-7-9-26-10-8-22)17(14)27-15(13)12-21-3-5-23(6-4-21)28(2,24)25;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;/h3-5,14-15H,6-13,16H2,1-2H3,(H,26,28);11H,3-10,12H2,1-2H3;5-8H,1-4H3,(H,15,16);1H4
InChIKeyBGECREZMSAGGJW-UHFFFAOYSA-N
XLogP7.84
TPSA207.78 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.29
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 157338971) is 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is C.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)cc12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(Br)cc12.
What is the InChIKey of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is BGECREZMSAGGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2.C18H25BrN4O3S2.C13H17BN2O2.CH4/c1-17-19-14-22(18-4-3-5-21-20(18)15-26-28-21)27-25(30-10-12-34-13-11-30)24(19)35-23(17)16-29-6-8-31(9-7-29)36(2,32)33;1-13-14-11-16(19)20-18(22-7-9-26-10-8-22)17(14)27-15(13)12-21-3-5-23(6-4-21)28(2,24)25;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;/h3-5,14-15H,6-13,16H2,1-2H3,(H,26,28);11H,3-10,12H2,1-2H3;5-8H,1-4H3,(H,15,16);1H4.
What are the key properties of 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 1276.29 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;4-[5-(1H-indazol-4-yl)-3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-c]pyridin-7-yl]morpholine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 157338971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).