tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C25H39ClN6O5Si — CID 171839823

IUPACtert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)cc1-c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)ncc1Cl
InChIInChI=1S/C25H39ClN6O5Si/c1-25(2,3)37-24(34)31-10-8-17(9-11-31)28-23-27-14-19(26)20(29-23)18-15-32(30-21(18)22(33)35-4)16-36-12-13-38(5,6)7/h14-15,17H,8-13,16H2,1-7H3,(H,27,28,29)
InChIKeyDMQXTXNZTQLZKT-UHFFFAOYSA-N
MW567.16 g/mol
LogP4.90
Rot. Bonds9

About tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 171839823) has the molecular formula C25H39ClN6O5Si and a molecular weight of 567.16 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID171839823
Molecular FormulaC25H39ClN6O5Si
Molecular Weight567.16 g/mol
Exact Mass566.24
IUPAC Nametert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)cc1-c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)ncc1Cl
InChIInChI=1S/C25H39ClN6O5Si/c1-25(2,3)37-24(34)31-10-8-17(9-11-31)28-23-27-14-19(26)20(29-23)18-15-32(30-21(18)22(33)35-4)16-36-12-13-38(5,6)7/h14-15,17H,8-13,16H2,1-7H3,(H,27,28,29)
InChIKeyDMQXTXNZTQLZKT-UHFFFAOYSA-N
XLogP4.90
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.16
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169103367
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376030
3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid
CID 176656118
tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 155688640
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 4-[(1-propylpyrazol-4-yl)amino]piperidine-1-carboxylate
CID 75434801
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 171839823) is tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COC(=O)c1nn(COCC[Si](C)(C)C)cc1-c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)ncc1Cl.
What is the InChIKey of tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DMQXTXNZTQLZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN6O5Si/c1-25(2,3)37-24(34)31-10-8-17(9-11-31)28-23-27-14-19(26)20(29-23)18-15-32(30-21(18)22(33)35-4)16-36-12-13-38(5,6)7/h14-15,17H,8-13,16H2,1-7H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 567.16 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171839823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).