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

C32H37F3N8OS — CID 138498714

IUPACN-[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
SMILESC=C(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(NC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)NC(=O)C(C)C
InChIInChI=1S/C32H37F3N8OS/c1-18(2)29(44)38-19(3)16-43-23(15-36)12-25-20(4)21(6-7-27(25)43)17-42-10-8-22(9-11-42)39-28-26-13-24(14-32(33,34)35)45-30(26)41-31(37-5)40-28/h6-7,12-13,18,22H,3,8-11,14,16-17H2,1-2,4-5H3,(H,38,44)(H2,37,39,40,41)
InChIKeyHTQJIQCPRDLQKU-UHFFFAOYSA-N
MW638.76 g/mol
LogP6.34
Rot. Bonds10

About 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

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 (PubChem CID 138498714) has the molecular formula C32H37F3N8OS and a molecular weight of 638.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138498714
Molecular FormulaC32H37F3N8OS
Molecular Weight638.76 g/mol
Exact Mass638.28
IUPAC NameN-[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
SMILESC=C(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(NC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)NC(=O)C(C)C
InChIInChI=1S/C32H37F3N8OS/c1-18(2)29(44)38-19(3)16-43-23(15-36)12-25-20(4)21(6-7-27(25)43)17-42-10-8-22(9-11-42)39-28-26-13-24(14-32(33,34)35)45-30(26)41-31(37-5)40-28/h6-7,12-13,18,22H,3,8-11,14,16-17H2,1-2,4-5H3,(H,38,44)(H2,37,39,40,41)
InChIKeyHTQJIQCPRDLQKU-UHFFFAOYSA-N
XLogP6.34
TPSA110.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[4-[(2R)-1-[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]propan-2-yl]cyclooctyl]acetamide
CID 162608183
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
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
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(1-piperazin-1-ylpropan-2-yl)indole-2-carbonitrile
CID 145371234
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
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
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
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-[(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
N-[3-[[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]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide
CID 138498779
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(NC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)NC(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is HTQJIQCPRDLQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8OS/c1-18(2)29(44)38-19(3)16-43-23(15-36)12-25-20(4)21(6-7-27(25)43)17-42-10-8-22(9-11-42)39-28-26-13-24(14-32(33,34)35)45-30(26)41-31(37-5)40-28/h6-7,12-13,18,22H,3,8-11,14,16-17H2,1-2,4-5H3,(H,38,44)(H2,37,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 638.76 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138498714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).