5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile

C35H44F3N7OS — CID 146796585

IUPAC5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(C)(O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C35H44F3N7OS/c1-5-31-41-32(29-17-27(18-35(36,37)38)47-33(29)42-31)40-25-8-12-43(13-9-25)21-24-6-7-30-28(23(24)3)16-26(19-39)45(30)20-22(2)44-14-10-34(4,46)11-15-44/h6-7,16-17,22,25,46H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t22-/m0/s1
InChIKeyRWZCNVBQOPWZKW-QFIPXVFZSA-N
MW667.85 g/mol
LogP6.81
Rot. Bonds9

About 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile

5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile (PubChem CID 146796585) has the molecular formula C35H44F3N7OS and a molecular weight of 667.85 g/mol. Its IUPAC name is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile
PubChem CID146796585
Molecular FormulaC35H44F3N7OS
Molecular Weight667.85 g/mol
Exact Mass667.33
IUPAC Name5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(C)(O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C35H44F3N7OS/c1-5-31-41-32(29-17-27(18-35(36,37)38)47-33(29)42-31)40-25-8-12-43(13-9-25)21-24-6-7-30-28(23(24)3)16-26(19-39)45(30)20-22(2)44-14-10-34(4,46)11-15-44/h6-7,16-17,22,25,46H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t22-/m0/s1
InChIKeyRWZCNVBQOPWZKW-QFIPXVFZSA-N
XLogP6.81
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-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-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 157331945
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 158614898
1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 158017532
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane
CID 142371761
1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile
CID 134594721
1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497515
5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 142371763
4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide
CID 142371721
N-[1-[[2,4-dimethyl-1-[(2R)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 158971748
2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 130440701
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile
CID 162064117
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile?
The IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile (CID 146796585) is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile.
What is the SMILES notation for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile?
The canonical SMILES for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile is CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(C)(O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile?
The InChIKey is RWZCNVBQOPWZKW-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H44F3N7OS/c1-5-31-41-32(29-17-27(18-35(36,37)38)47-33(29)42-31)40-25-8-12-43(13-9-25)21-24-6-7-30-28(23(24)3)16-26(19-39)45(30)20-22(2)44-14-10-34(4,46)11-15-44/h6-7,16-17,22,25,46H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t22-/m0/s1.
What are the key properties of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile?
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile has a molecular weight of 667.85 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile is sourced from PubChem (CID 146796585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).