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

C33H41F3N8S — CID 130440635

IUPAC1-[(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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C33H41F3N8S/c1-20-15-43(16-21(2)40-20)22(3)17-44-26(14-37)11-28-23(4)24(5-6-30(28)44)18-42-9-7-25(8-10-42)41-31-29-12-27(13-33(34,35)36)45-32(29)39-19-38-31/h5-6,11-12,19-22,25,40H,7-10,13,15-18H2,1-4H3,(H,38,39,41)/t20-,21+,22-/m0/s1
InChIKeyLIDLMCIAWUYDFX-BDTNDASRSA-N
MW638.81 g/mol
LogP6.08
Rot. Bonds8

About 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

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 (PubChem CID 130440635) has the molecular formula C33H41F3N8S and a molecular weight of 638.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID130440635
Molecular FormulaC33H41F3N8S
Molecular Weight638.81 g/mol
Exact Mass638.31
IUPAC Name1-[(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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C33H41F3N8S/c1-20-15-43(16-21(2)40-20)22(3)17-44-26(14-37)11-28-23(4)24(5-6-30(28)44)18-42-9-7-25(8-10-42)41-31-29-12-27(13-33(34,35)36)45-32(29)39-19-38-31/h5-6,11-12,19-22,25,40H,7-10,13,15-18H2,1-4H3,(H,38,39,41)/t20-,21+,22-/m0/s1
InChIKeyLIDLMCIAWUYDFX-BDTNDASRSA-N
XLogP6.08
TPSA85.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-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 130440637
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
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
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
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-[(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
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-[(2S)-2-[4-(2-fluoroethylsulfonyl)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;sulfane
CID 158299610
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is LIDLMCIAWUYDFX-BDTNDASRSA-N. The full InChI is InChI=1S/C33H41F3N8S/c1-20-15-43(16-21(2)40-20)22(3)17-44-26(14-37)11-28-23(4)24(5-6-30(28)44)18-42-9-7-25(8-10-42)41-31-29-12-27(13-33(34,35)36)45-32(29)39-19-38-31/h5-6,11-12,19-22,25,40H,7-10,13,15-18H2,1-4H3,(H,38,39,41)/t20-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 638.81 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).