N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide

C36H36F3N7O2S — CID 130376121

IUPACN-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C
InChIInChI=1S/C36H36F3N7O2S/c1-4-33(48)44-30-7-5-23(13-21(30)2)32(47)19-46-26(17-40)14-28-22(3)24(6-8-31(28)46)18-45-11-9-25(10-12-45)43-34-29-15-27(16-36(37,38)39)49-35(29)42-20-41-34/h4-8,13-15,20,25,32,47H,1,9-12,16,18-19H2,2-3H3,(H,44,48)(H,41,42,43)
InChIKeyNAVCPLWNHBTVHY-UHFFFAOYSA-N
MW687.79 g/mol
LogP7.17
Rot. Bonds10

About N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide

N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide (PubChem CID 130376121) has the molecular formula C36H36F3N7O2S and a molecular weight of 687.79 g/mol. Its IUPAC name is N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide
PubChem CID130376121
Molecular FormulaC36H36F3N7O2S
Molecular Weight687.79 g/mol
Exact Mass687.26
IUPAC NameN-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C
InChIInChI=1S/C36H36F3N7O2S/c1-4-33(48)44-30-7-5-23(13-21(30)2)32(47)19-46-26(17-40)14-28-22(3)24(6-8-31(28)46)18-45-11-9-25(10-12-45)43-34-29-15-27(16-36(37,38)39)49-35(29)42-20-41-34/h4-8,13-15,20,25,32,47H,1,9-12,16,18-19H2,2-3H3,(H,44,48)(H,41,42,43)
InChIKeyNAVCPLWNHBTVHY-UHFFFAOYSA-N
XLogP7.17
TPSA119.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide with MolForge

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Related Compounds

CID 90453183
CID 90453183
CID 90453223
CID 90453223
CID 130375983
CID 130375983
CID 130376005
CID 130376005
CID 130376007
CID 130376007
CID 86297081
CID 86297081
CID 90453184
CID 90453184
CID 90453229
CID 90453229
CID 90453243
CID 90453243
CID 117636546
CID 117636546
CID 117636553
CID 117636553
CID 117636585
CID 117636585

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide (CID 130376121) is N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.
What is the InChIKey of N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?
The InChIKey is NAVCPLWNHBTVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O2S/c1-4-33(48)44-30-7-5-23(13-21(30)2)32(47)19-46-26(17-40)14-28-22(3)24(6-8-31(28)46)18-45-11-9-25(10-12-45)43-34-29-15-27(16-36(37,38)39)49-35(29)42-20-41-34/h4-8,13-15,20,25,32,47H,1,9-12,16,18-19H2,2-3H3,(H,44,48)(H,41,42,43).
What are the key properties of N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?
N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide has a molecular weight of 687.79 g/mol, XLogP of 7.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[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]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 130376121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).