tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H39N5O2Si — CID 167376042

IUPACtert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C#C[Si](C)(C)C)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C33H39N5O2Si/c1-33(2,3)40-32(39)37-19-12-13-25(22-37)35-31-34-21-24(18-20-41(4,5)6)30(36-31)28-23-38(26-14-8-7-9-15-26)29-17-11-10-16-27(28)29/h7-11,14-17,21,23,25H,12-13,19,22H2,1-6H3,(H,34,35,36)/t25-/m0/s1
InChIKeyHUZKKJUOSZIRAA-VWLOTQADSA-N
MW565.79 g/mol
LogP7.13
Rot. Bonds4

About tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167376042) has the molecular formula C33H39N5O2Si and a molecular weight of 565.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID167376042
Molecular FormulaC33H39N5O2Si
Molecular Weight565.79 g/mol
Exact Mass565.29
IUPAC Nametert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C#C[Si](C)(C)C)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C33H39N5O2Si/c1-33(2,3)40-32(39)37-19-12-13-25(22-37)35-31-34-21-24(18-20-41(4,5)6)30(36-31)28-23-38(26-14-8-7-9-15-26)29-17-11-10-16-27(28)29/h7-11,14-17,21,23,25H,12-13,19,22H2,1-6H3,(H,34,35,36)/t25-/m0/s1
InChIKeyHUZKKJUOSZIRAA-VWLOTQADSA-N
XLogP7.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 161294485
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
CID 163637537
tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate
CID 158301137
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 151690731
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
CID 167375990
methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 139339778
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167376042) is tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C#C[Si](C)(C)C)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is HUZKKJUOSZIRAA-VWLOTQADSA-N. The full InChI is InChI=1S/C33H39N5O2Si/c1-33(2,3)40-32(39)37-19-12-13-25(22-37)35-31-34-21-24(18-20-41(4,5)6)30(36-31)28-23-38(26-14-8-7-9-15-26)29-17-11-10-16-27(28)29/h7-11,14-17,21,23,25H,12-13,19,22H2,1-6H3,(H,34,35,36)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 565.79 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167376042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).