tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C32H28ClF4N5O4S — CID 91255785

IUPACtert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H]1C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIInChI=1S/C32H28ClF4N5O4S/c1-31(2,3)46-30(44)42-15-21(41-29(43)32(35,36)37)12-22(42)8-9-23-14-24-27(38-17-39-28(24)47-23)40-20-7-10-26(25(33)13-20)45-16-18-5-4-6-19(34)11-18/h4-7,10-11,13-14,17,21-22H,12,15-16H2,1-3H3,(H,41,43)(H,38,39,40)/t21-,22+/m1/s1
InChIKeyPVYMVZDFPYKREX-YADHBBJMSA-N
MW690.12 g/mol
LogP7.21
Rot. Bonds6

About tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 91255785) has the molecular formula C32H28ClF4N5O4S and a molecular weight of 690.12 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID91255785
Molecular FormulaC32H28ClF4N5O4S
Molecular Weight690.12 g/mol
Exact Mass689.15
IUPAC Nametert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H]1C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
InChIInChI=1S/C32H28ClF4N5O4S/c1-31(2,3)46-30(44)42-15-21(41-29(43)32(35,36)37)12-22(42)8-9-23-14-24-27(38-17-39-28(24)47-23)40-20-7-10-26(25(33)13-20)45-16-18-5-4-6-19(34)11-18/h4-7,10-11,13-14,17,21-22H,12,15-16H2,1-3H3,(H,41,43)(H,38,39,40)/t21-,22+/m1/s1
InChIKeyPVYMVZDFPYKREX-YADHBBJMSA-N
XLogP7.21
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.12
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine
CID 59982251
1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea
CID 59982242
1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone
CID 44580916
2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate
CID 91448388
1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform
CID 142989274
ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate
CID 142989290
[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N-methylcarbamate
CID 25263268
[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] carbamate
CID 25263267
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142989295
tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate
CID 86617510
tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
CID 68905163
[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
CID 67358026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 91255785) is tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H]1C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1.
What is the InChIKey of tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is PVYMVZDFPYKREX-YADHBBJMSA-N. The full InChI is InChI=1S/C32H28ClF4N5O4S/c1-31(2,3)46-30(44)42-15-21(41-29(43)32(35,36)37)12-22(42)8-9-23-14-24-27(38-17-39-28(24)47-23)40-20-7-10-26(25(33)13-20)45-16-18-5-4-6-19(34)11-18/h4-7,10-11,13-14,17,21-22H,12,15-16H2,1-3H3,(H,41,43)(H,38,39,40)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 690.12 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91255785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).