tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide

C54H67F3N12O7S2 — CID 157368968

IUPACtert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.CC(C)(C)OC(=O)NC1CNC1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C
InChIInChI=1S/C32H35F3N8OS.C14H16N2O4S.C8H16N2O2/c1-3-29(44)39-23-17-42(18-23)10-11-43-24(15-36)12-26-20(2)21(4-5-28(26)43)16-41-8-6-22(7-9-41)40-30-27-13-25(14-32(33,34)35)45-31(27)38-19-37-30;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-8(2,3)12-7(11)10-6-4-9-5-6/h3-5,12-13,19,22-23H,1,6-11,14,16-18H2,2H3,(H,39,44)(H,37,38,40);4-5,8H,6-7H2,1-3H3;6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyBJNHKLHAHVFQLI-UHFFFAOYSA-N
MW1117.33 g/mol
LogP7.28
Rot. Bonds16

About tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide

tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 157368968) has the molecular formula C54H67F3N12O7S2 and a molecular weight of 1117.33 g/mol. Its IUPAC name is tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Nametert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide
PubChem CID157368968
Molecular FormulaC54H67F3N12O7S2
Molecular Weight1117.33 g/mol
Exact Mass1116.46
IUPAC Nametert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.CC(C)(C)OC(=O)NC1CNC1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C
InChIInChI=1S/C32H35F3N8OS.C14H16N2O4S.C8H16N2O2/c1-3-29(44)39-23-17-42(18-23)10-11-43-24(15-36)12-26-20(2)21(4-5-28(26)43)16-41-8-6-22(7-9-41)40-30-27-13-25(14-32(33,34)35)45-31(27)38-19-37-30;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-8(2,3)12-7(11)10-6-4-9-5-6/h3-5,12-13,19,22-23H,1,6-11,14,16-18H2,2H3,(H,39,44)(H,37,38,40);4-5,8H,6-7H2,1-3H3;6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyBJNHKLHAHVFQLI-UHFFFAOYSA-N
XLogP7.28
TPSA233.79 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.33
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 130376025
N-[(3R)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide
CID 130376039
N-[(3S)-1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide
CID 130376041
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]ethyl]-2-prop-2-ynoxyphenyl]prop-2-enamide
CID 130440516
tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate
CID 138497489
N-[2-[2-[2-[2-[4-[[5-[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]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;methylsulfanylmethane
CID 145371255
tert-butyl (2R)-2-methylpiperidine-1-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-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 157956986
tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-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;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 158064054
CID 158439469
CID 158439469
Tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 158577862
tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]piperidin-4-yl]prop-2-enamide
CID 159065157
CID 159149039
CID 159149039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide (CID 157368968) is tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C1.CC(C)(C)OC(=O)NC1CNC1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C.
What is the InChIKey of tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide?
The InChIKey is BJNHKLHAHVFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8OS.C14H16N2O4S.C8H16N2O2/c1-3-29(44)39-23-17-42(18-23)10-11-43-24(15-36)12-26-20(2)21(4-5-28(26)43)16-41-8-6-22(7-9-41)40-30-27-13-25(14-32(33,34)35)45-31(27)38-19-37-30;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-8(2,3)12-7(11)10-6-4-9-5-6/h3-5,12-13,19,22-23H,1,6-11,14,16-18H2,2H3,(H,39,44)(H,37,38,40);4-5,8H,6-7H2,1-3H3;6,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide?
tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 1117.33 g/mol, XLogP of 7.28, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azetidin-3-yl)carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 157368968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).