tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

C25H38N6O4Si — CID 164829624

IUPACtert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(NC(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C25H38N6O4Si/c1-16-29-30-23(34-16)20-14-26-22-19(8-9-31(22)15-33-10-11-36(5,6)7)21(20)27-17-12-18(13-17)28-24(32)35-25(2,3)4/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,26,27)(H,28,32)
InChIKeyNKNNDEFYNVJWQB-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.17
Rot. Bonds9

About tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 164829624) has the molecular formula C25H38N6O4Si and a molecular weight of 514.70 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
PubChem CID164829624
Molecular FormulaC25H38N6O4Si
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC Nametert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(NC(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C25H38N6O4Si/c1-16-29-30-23(34-16)20-14-26-22-19(8-9-31(22)15-33-10-11-36(5,6)7)21(20)27-17-12-18(13-17)28-24(32)35-25(2,3)4/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,26,27)(H,28,32)
InChIKeyNKNNDEFYNVJWQB-UHFFFAOYSA-N
XLogP5.17
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 164829624) is tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(NC(=O)OC(C)(C)C)C2)o1.
What is the InChIKey of tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The InChIKey is NKNNDEFYNVJWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4Si/c1-16-29-30-23(34-16)20-14-26-22-19(8-9-31(22)15-33-10-11-36(5,6)7)21(20)27-17-12-18(13-17)28-24(32)35-25(2,3)4/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,26,27)(H,28,32).
What are the key properties of tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 514.70 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 164829624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).