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-methylacetamide

C36H45F3N8OS — CID 130440711

IUPAC2-[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-methylacetamide
SMILESCNC(=O)CC1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIInChI=1S/C36H45F3N8OS/c1-22(46-13-7-25(8-14-46)15-33(48)41-4)20-47-28(19-40)16-30-23(2)26(5-6-32(30)47)21-45-11-9-27(10-12-45)44-34-31-17-29(18-36(37,38)39)49-35(31)43-24(3)42-34/h5-6,16-17,22,25,27H,7-15,18,20-21H2,1-4H3,(H,41,48)(H,42,43,44)/t22-/m0/s1
InChIKeyGNOSWSIXHZDAOW-QFIPXVFZSA-N
MW694.87 g/mol
LogP6.55
Rot. Bonds10

About 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-methylacetamide

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-methylacetamide (PubChem CID 130440711) has the molecular formula C36H45F3N8OS and a molecular weight of 694.87 g/mol. Its IUPAC name is 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-methylacetamide.

Molecular Properties

Compound Name2-[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-methylacetamide
PubChem CID130440711
Molecular FormulaC36H45F3N8OS
Molecular Weight694.87 g/mol
Exact Mass694.34
IUPAC Name2-[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-methylacetamide
SMILESCNC(=O)CC1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIInChI=1S/C36H45F3N8OS/c1-22(46-13-7-25(8-14-46)15-33(48)41-4)20-47-28(19-40)16-30-23(2)26(5-6-32(30)47)21-45-11-9-27(10-12-45)44-34-31-17-29(18-36(37,38)39)49-35(31)43-24(3)42-34/h5-6,16-17,22,25,27H,7-15,18,20-21H2,1-4H3,(H,41,48)(H,42,43,44)/t22-/m0/s1
InChIKeyGNOSWSIXHZDAOW-QFIPXVFZSA-N
XLogP6.55
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methylacetamide?
The IUPAC name of 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-methylacetamide (CID 130440711) is 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-methylacetamide.
What is the SMILES notation for 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-methylacetamide?
The canonical SMILES for 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-methylacetamide is CNC(=O)CC1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(C)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.
What is the InChIKey of 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-methylacetamide?
The InChIKey is GNOSWSIXHZDAOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H45F3N8OS/c1-22(46-13-7-25(8-14-46)15-33(48)41-4)20-47-28(19-40)16-30-23(2)26(5-6-32(30)47)21-45-11-9-27(10-12-45)44-34-31-17-29(18-36(37,38)39)49-35(31)43-24(3)42-34/h5-6,16-17,22,25,27H,7-15,18,20-21H2,1-4H3,(H,41,48)(H,42,43,44)/t22-/m0/s1.
What are the key properties of 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-methylacetamide?
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-methylacetamide has a molecular weight of 694.87 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylacetamide is sourced from PubChem (CID 130440711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).