N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide

C33H37F3N8O2S — CID 145371015

IUPACN-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide
SMILESC=C(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)NC(=O)CN1CCOCC1
InChIInChI=1S/C33H37F3N8O2S/c1-21(40-30(45)19-43-9-11-46-12-10-43)17-44-25(16-37)13-27-22(2)23(3-4-29(27)44)18-42-7-5-24(6-8-42)41-31-28-14-26(15-33(34,35)36)47-32(28)39-20-38-31/h3-4,13-14,20,24H,1,5-12,15,17-19H2,2H3,(H,40,45)(H,38,39,41)
InChIKeyYGBZIYUGNMMGNE-UHFFFAOYSA-N
MW666.77 g/mol
LogP4.97
Rot. Bonds10

About N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide

N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 145371015) has the molecular formula C33H37F3N8O2S and a molecular weight of 666.77 g/mol. Its IUPAC name is N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide
PubChem CID145371015
Molecular FormulaC33H37F3N8O2S
Molecular Weight666.77 g/mol
Exact Mass666.27
IUPAC NameN-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide
SMILESC=C(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)NC(=O)CN1CCOCC1
InChIInChI=1S/C33H37F3N8O2S/c1-21(40-30(45)19-43-9-11-46-12-10-43)17-44-25(16-37)13-27-22(2)23(3-4-29(27)44)18-42-7-5-24(6-8-42)41-31-28-14-26(15-33(34,35)36)47-32(28)39-20-38-31/h3-4,13-14,20,24H,1,5-12,15,17-19H2,2H3,(H,40,45)(H,38,39,41)
InChIKeyYGBZIYUGNMMGNE-UHFFFAOYSA-N
XLogP4.97
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.77
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide 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

4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130431421
4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375993
1-[2-(1,1-dioxo-1,4-thiazinan-4-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 118888674
N-[3-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]prop-1-en-2-yl]-2-methylpropanamide
CID 138498714
1-[2-[4-[(E)-but-2-enoyl]piperazin-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 130375978
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
4-methyl-1-[2-(1-propanoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039396
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
2-amino-N-[3-[[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]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 130444006
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
1-[2-(4-aminophenyl)-2-hydroxypropyl]-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 118950539
N-[3-[[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]methyl]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetamide
CID 130443861

Frequently Asked Questions

What is the IUPAC name of N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide (CID 145371015) is N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide is C=C(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)NC(=O)CN1CCOCC1.
What is the InChIKey of N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is YGBZIYUGNMMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O2S/c1-21(40-30(45)19-43-9-11-46-12-10-43)17-44-25(16-37)13-27-22(2)23(3-4-29(27)44)18-42-7-5-24(6-8-42)41-31-28-14-26(15-33(34,35)36)47-32(28)39-20-38-31/h3-4,13-14,20,24H,1,5-12,15,17-19H2,2H3,(H,40,45)(H,38,39,41).
What are the key properties of N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide?
N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 666.77 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[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]prop-1-en-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 145371015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).