tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate

C25H34N8O3SSi — CID 90288041

IUPACtert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate
SMILESCc1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(Nc4cnn(C(=O)OC(C)(C)C)c4)cc3n2)s1
InChIInChI=1S/C25H34N8O3SSi/c1-17-30-31-23(37-17)32(16-35-10-11-38(5,6)7)22-9-8-20-21(29-22)12-18(13-26-20)28-19-14-27-33(15-19)24(34)36-25(2,3)4/h8-9,12-15,28H,10-11,16H2,1-7H3
InChIKeyKLZSCZVGBBQZRI-UHFFFAOYSA-N
MW554.75 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate

tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate (PubChem CID 90288041) has the molecular formula C25H34N8O3SSi and a molecular weight of 554.75 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate
PubChem CID90288041
Molecular FormulaC25H34N8O3SSi
Molecular Weight554.75 g/mol
Exact Mass554.22
IUPAC Nametert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate
SMILESCc1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(Nc4cnn(C(=O)OC(C)(C)C)c4)cc3n2)s1
InChIInChI=1S/C25H34N8O3SSi/c1-17-30-31-23(37-17)32(16-35-10-11-38(5,6)7)22-9-8-20-21(29-22)12-18(13-26-20)28-19-14-27-33(15-19)24(34)36-25(2,3)4/h8-9,12-15,28H,10-11,16H2,1-7H3
InChIKeyKLZSCZVGBBQZRI-UHFFFAOYSA-N
XLogP5.96
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate (CID 90288041) is tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate is Cc1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(Nc4cnn(C(=O)OC(C)(C)C)c4)cc3n2)s1.
What is the InChIKey of tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate?
The InChIKey is KLZSCZVGBBQZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3SSi/c1-17-30-31-23(37-17)32(16-35-10-11-38(5,6)7)22-9-8-20-21(29-22)12-18(13-26-20)28-19-14-27-33(15-19)24(34)36-25(2,3)4/h8-9,12-15,28H,10-11,16H2,1-7H3.
What are the key properties of tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate?
tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate has a molecular weight of 554.75 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 90288041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).