tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate

C31H38N6O3Si — CID 59325391

IUPACtert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate
SMILESC[C@@H](COc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H38N6O3Si/c1-21(34-30(38)40-31(2,3)4)20-39-27-15-23(25-18-33-37(5)19-25)14-26(16-27)35-29-32-17-24-13-22(9-10-28(24)36-29)11-12-41(6,7)8/h9-10,13-19,21H,20H2,1-8H3,(H,34,38)(H,32,35,36)/t21-/m0/s1
InChIKeyIJEXQZRCMOGXOC-NRFANRHFSA-N
MW570.77 g/mol
LogP6.29
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate (PubChem CID 59325391) has the molecular formula C31H38N6O3Si and a molecular weight of 570.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate
PubChem CID59325391
Molecular FormulaC31H38N6O3Si
Molecular Weight570.77 g/mol
Exact Mass570.28
IUPAC Nametert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate
SMILESC[C@@H](COc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H38N6O3Si/c1-21(34-30(38)40-31(2,3)4)20-39-27-15-23(25-18-33-37(5)19-25)14-26(16-27)35-29-32-17-24-13-22(9-10-28(24)36-29)11-12-41(6,7)8/h9-10,13-19,21H,20H2,1-8H3,(H,34,38)(H,32,35,36)/t21-/m0/s1
InChIKeyIJEXQZRCMOGXOC-NRFANRHFSA-N
XLogP6.29
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
CID 59325381
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325513
(S)-6-ethynyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(1-(2,2,2-trifluoroethyl)pyrrolidin-3-yloxy)phenyl)quinazolin-2-amine
CID 59325523
N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide
CID 59325569
6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325605
N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 59325630
N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
CID 59325661
3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide
CID 67081655
N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine
CID 70864136
6-ethynyl-N-[3-[1-(2-fluoroethyl)pyrrolidin-3-yl]oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 89070282
6-ethynyl-8-fluoro-N-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 89121211
N-[3-[2-(dimethylamino)ethoxy]-5-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
CID 89121219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate (CID 59325391) is tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate is C[C@@H](COc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?
The InChIKey is IJEXQZRCMOGXOC-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38N6O3Si/c1-21(34-30(38)40-31(2,3)4)20-39-27-15-23(25-18-33-37(5)19-25)14-26(16-27)35-29-32-17-24-13-22(9-10-28(24)36-29)11-12-41(6,7)8/h9-10,13-19,21H,20H2,1-8H3,(H,34,38)(H,32,35,36)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate has a molecular weight of 570.77 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 59325391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).