6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane

C47H44BBr3F6N12OS2 — CID 157324374

IUPAC6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane
SMILESBrB(Br)Br.Cc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2[nH]1
InChIInChI=1S/C24H23F3N6S.C23H21F3N6OS.BBr3/c1-14-6-21-15(8-18(11-28)31-21)7-16(14)12-33-4-2-17(3-5-33)32-22-20-9-19(10-24(25,26)27)34-23(20)30-13-29-22;24-23(25,26)9-17-7-18-21(28-12-29-22(18)34-17)31-15-1-3-32(4-2-15)11-14-5-13-6-16(10-27)30-19(13)8-20(14)33;2-1(3)4/h6-9,13,17,31H,2-5,10,12H2,1H3,(H,29,30,32);5-8,12,15,30,33H,1-4,9,11H2,(H,28,29,31);
InChIKeyBENQNXBAVLYZEB-UHFFFAOYSA-N
MW1221.60 g/mol
LogP12.62
Rot. Bonds10

About 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane

6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane (PubChem CID 157324374) has the molecular formula C47H44BBr3F6N12OS2 and a molecular weight of 1221.60 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane.

Molecular Properties

Compound Name6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane
PubChem CID157324374
Molecular FormulaC47H44BBr3F6N12OS2
Molecular Weight1221.60 g/mol
Exact Mass1218.07
IUPAC Name6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane
SMILESBrB(Br)Br.Cc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2[nH]1
InChIInChI=1S/C24H23F3N6S.C23H21F3N6OS.BBr3/c1-14-6-21-15(8-18(11-28)31-21)7-16(14)12-33-4-2-17(3-5-33)32-22-20-9-19(10-24(25,26)27)34-23(20)30-13-29-22;24-23(25,26)9-17-7-18-21(28-12-29-22(18)34-17)31-15-1-3-32(4-2-15)11-14-5-13-6-16(10-27)30-19(13)8-20(14)33;2-1(3)4/h6-9,13,17,31H,2-5,10,12H2,1H3,(H,29,30,32);5-8,12,15,30,33H,1-4,9,11H2,(H,28,29,31);
InChIKeyBENQNXBAVLYZEB-UHFFFAOYSA-N
XLogP12.62
TPSA181.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.60
LogP ≤ 512.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane with MolForge

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Related Compounds

6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 86297634
1-((1H-pyrazol-4-yl)methyl)-6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 117636625
6-methoxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 117636626
6-Hydroxy-1-(2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636627
6-hydroxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 117636628
6-hydroxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636647
6-hydroxy-4-methyl-1-(2H-triazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636650
4-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 90455051
6-hydroxy-4-methyl-1-(3H-pyrazol-5-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 124094075
2,4-dimethyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indol-6-ol
CID 124094088
N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide
CID 130376022
1-[2-(4-Ethenylsulfonylpiperazin-1-yl)ethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130376031

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane?
The IUPAC name of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane (CID 157324374) is 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane.
What is the SMILES notation for 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane?
The canonical SMILES for 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane is BrB(Br)Br.Cc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2[nH]1.
What is the InChIKey of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane?
The InChIKey is BENQNXBAVLYZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6S.C23H21F3N6OS.BBr3/c1-14-6-21-15(8-18(11-28)31-21)7-16(14)12-33-4-2-17(3-5-33)32-22-20-9-19(10-24(25,26)27)34-23(20)30-13-29-22;24-23(25,26)9-17-7-18-21(28-12-29-22(18)34-17)31-15-1-3-32(4-2-15)11-14-5-13-6-16(10-27)30-19(13)8-20(14)33;2-1(3)4/h6-9,13,17,31H,2-5,10,12H2,1H3,(H,29,30,32);5-8,12,15,30,33H,1-4,9,11H2,(H,28,29,31);.
What are the key properties of 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane?
6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane has a molecular weight of 1221.60 g/mol, XLogP of 12.62, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;6-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tribromoborane is sourced from PubChem (CID 157324374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).