1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane

C59H70N12O8S4Si — CID 159493108

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.COC(=O)[C@@H]1C[C@H](Oc2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(-c3cnn(C)c3)c2)CN1C(=O)OC(C)(C)C.S.S.S.S
InChIInChI=1S/C34H40N6O5Si.C25H22N6O3.4H2S/c1-34(2,3)45-33(42)40-21-28(17-30(40)31(41)43-5)44-27-15-23(25-19-36-39(4)20-25)14-26(16-27)37-32-35-18-24-13-22(9-10-29(24)38-32)11-12-46(6,7)8;1-3-15-4-5-22-17(6-15)11-27-25(30-22)29-19-7-16(18-12-28-31(2)14-18)8-20(9-19)34-21-10-23(24(32)33)26-13-21;;;;/h9-10,13-16,18-20,28,30H,17,21H2,1-8H3,(H,35,37,38);1,4-9,11-12,14,21,23,26H,10,13H2,2H3,(H,32,33)(H,27,29,30);4*1H2/t28-,30-;21-,23-;;;;/m00..../s1
InChIKeyLYLDHFYLAYBYNP-CFRRCHGQSA-N
MW1231.64 g/mol
LogP9.33
Rot. Bonds12

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane (PubChem CID 159493108) has the molecular formula C59H70N12O8S4Si and a molecular weight of 1231.64 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane
PubChem CID159493108
Molecular FormulaC59H70N12O8S4Si
Molecular Weight1231.64 g/mol
Exact Mass1230.41
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.COC(=O)[C@@H]1C[C@H](Oc2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(-c3cnn(C)c3)c2)CN1C(=O)OC(C)(C)C.S.S.S.S
InChIInChI=1S/C34H40N6O5Si.C25H22N6O3.4H2S/c1-34(2,3)45-33(42)40-21-28(17-30(40)31(41)43-5)44-27-15-23(25-19-36-39(4)20-25)14-26(16-27)37-32-35-18-24-13-22(9-10-29(24)38-32)11-12-46(6,7)8;1-3-15-4-5-22-17(6-15)11-27-25(30-22)29-19-7-16(18-12-28-31(2)14-18)8-20(9-19)34-21-10-23(24(32)33)26-13-21;;;;/h9-10,13-16,18-20,28,30H,17,21H2,1-8H3,(H,35,37,38);1,4-9,11-12,14,21,23,26H,10,13H2,2H3,(H,32,33)(H,27,29,30);4*1H2/t28-,30-;21-,23-;;;;/m00..../s1
InChIKeyLYLDHFYLAYBYNP-CFRRCHGQSA-N
XLogP9.33
TPSA234.89 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.64
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane (CID 159493108) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane is C#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.COC(=O)[C@@H]1C[C@H](Oc2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(-c3cnn(C)c3)c2)CN1C(=O)OC(C)(C)C.S.S.S.S.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane?
The InChIKey is LYLDHFYLAYBYNP-CFRRCHGQSA-N. The full InChI is InChI=1S/C34H40N6O5Si.C25H22N6O3.4H2S/c1-34(2,3)45-33(42)40-21-28(17-30(40)31(41)43-5)44-27-15-23(25-19-36-39(4)20-25)14-26(16-27)37-32-35-18-24-13-22(9-10-29(24)38-32)11-12-46(6,7)8;1-3-15-4-5-22-17(6-15)11-27-25(30-22)29-19-7-16(18-12-28-31(2)14-18)8-20(9-19)34-21-10-23(24(32)33)26-13-21;;;;/h9-10,13-16,18-20,28,30H,17,21H2,1-8H3,(H,35,37,38);1,4-9,11-12,14,21,23,26H,10,13H2,2H3,(H,32,33)(H,27,29,30);4*1H2/t28-,30-;21-,23-;;;;/m00..../s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane has a molecular weight of 1231.64 g/mol, XLogP of 9.33, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid;sulfane is sourced from PubChem (CID 159493108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).