2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide

C36H46F3N9OS — CID 130440662

IUPAC2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(NC)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIInChI=1S/C36H46F3N9OS/c1-22(47-13-7-24(8-14-47)15-32(49)41-3)20-48-27(19-40)16-29-23(2)25(5-6-31(29)48)21-46-11-9-26(10-12-46)43-33-30-17-28(18-36(37,38)39)50-34(30)45-35(42-4)44-33/h5-6,16-17,22,24,26H,7-15,18,20-21H2,1-4H3,(H,41,49)(H2,42,43,44,45)/t22-/m0/s1
InChIKeyZODDXDKKHDANBL-QFIPXVFZSA-N
MW709.89 g/mol
LogP6.29
Rot. Bonds11

About 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide

2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide (PubChem CID 130440662) has the molecular formula C36H46F3N9OS and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide
PubChem CID130440662
Molecular FormulaC36H46F3N9OS
Molecular Weight709.89 g/mol
Exact Mass709.35
IUPAC Name2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(NC)nc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIInChI=1S/C36H46F3N9OS/c1-22(47-13-7-24(8-14-47)15-32(49)41-3)20-48-27(19-40)16-29-23(2)25(5-6-31(29)48)21-46-11-9-26(10-12-46)43-33-30-17-28(18-36(37,38)39)50-34(30)45-35(42-4)44-33/h5-6,16-17,22,24,26H,7-15,18,20-21H2,1-4H3,(H,41,49)(H2,42,43,44,45)/t22-/m0/s1
InChIKeyZODDXDKKHDANBL-QFIPXVFZSA-N
XLogP6.29
TPSA114.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2S)-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]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-(methylamino)-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-(methylamino)-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 130440662) is 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide is CNC(=O)CC1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5nc(NC)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-(methylamino)-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 ZODDXDKKHDANBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H46F3N9OS/c1-22(47-13-7-24(8-14-47)15-32(49)41-3)20-48-27(19-40)16-29-23(2)25(5-6-31(29)48)21-46-11-9-26(10-12-46)43-33-30-17-28(18-36(37,38)39)50-34(30)45-35(42-4)44-33/h5-6,16-17,22,24,26H,7-15,18,20-21H2,1-4H3,(H,41,49)(H2,42,43,44,45)/t22-/m0/s1.
What are the key properties of 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide?
2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide has a molecular weight of 709.89 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-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]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 130440662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).