4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile

C32H36F6N8S — CID 130440682

IUPAC4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C32H36F6N8S/c1-19(45-10-7-40-28(17-45)32(36,37)38)15-46-23(14-39)11-25-20(2)21(3-4-27(25)46)16-44-8-5-22(6-9-44)43-29-26-12-24(13-31(33,34)35)47-30(26)42-18-41-29/h3-4,11-12,18-19,22,28,40H,5-10,13,15-17H2,1-2H3,(H,41,42,43)
InChIKeyXHQHWUBYGIFDLW-UHFFFAOYSA-N
MW678.75 g/mol
LogP6.23
Rot. Bonds8

About 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile (PubChem CID 130440682) has the molecular formula C32H36F6N8S and a molecular weight of 678.75 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile
PubChem CID130440682
Molecular FormulaC32H36F6N8S
Molecular Weight678.75 g/mol
Exact Mass678.27
IUPAC Name4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C32H36F6N8S/c1-19(45-10-7-40-28(17-45)32(36,37)38)15-46-23(14-39)11-25-20(2)21(3-4-27(25)46)16-44-8-5-22(6-9-44)43-29-26-12-24(13-31(33,34)35)47-30(26)42-18-41-29/h3-4,11-12,18-19,22,28,40H,5-10,13,15-17H2,1-2H3,(H,41,42,43)
InChIKeyXHQHWUBYGIFDLW-UHFFFAOYSA-N
XLogP6.23
TPSA85.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propyl]-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 130440704
1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]-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 130440635
N-[1-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]azetidin-3-yl]methanesulfonamide
CID 130440399
1-[2-(4-acetylpiperazin-1-yl)propyl]-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 130440455
1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 130440617
1-[(2S)-2-(4-formylpiperazin-1-yl)propyl]-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 130440616
4-methyl-1-[2-(8-methylsulfinyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 142371803
1-[2-[4-(azetidin-1-ylsulfinyl)piperazin-1-yl]propyl]-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 145371261
1-[2-(3-ethyl-4-methylsulfinylpiperazin-1-yl)propyl]-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 142371829
4-methyl-1-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440330
4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;sulfane
CID 158264313
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile
CID 138497531

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile (CID 130440682) is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
The InChIKey is XHQHWUBYGIFDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6N8S/c1-19(45-10-7-40-28(17-45)32(36,37)38)15-46-23(14-39)11-25-20(2)21(3-4-27(25)46)16-44-8-5-22(6-9-44)43-29-26-12-24(13-31(33,34)35)47-30(26)42-18-41-29/h3-4,11-12,18-19,22,28,40H,5-10,13,15-17H2,1-2H3,(H,41,42,43).
What are the key properties of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile has a molecular weight of 678.75 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile is sourced from PubChem (CID 130440682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).