4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid

C54H66FN9O6Si2 — CID 174050416

IUPAC4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESC[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1cc(F)c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)O)CC4)cn2)n3COCC[Si](C)(C)C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H66FN9O6Si2/c1-36(59-49(65)50-60-51(61-70-50)53(2,3)4)41-30-44(55)42(29-37(41)33-69-72(54(5,6)7,39-17-13-11-14-18-39)40-19-15-12-16-20-40)47-43-31-46(64(48(43)58-34-57-47)35-68-27-28-71(8,9)10)45-22-21-38(32-56-45)62-23-25-63(26-24-62)52(66)67/h11-22,29-32,34,36H,23-28,33,35H2,1-10H3,(H,59,65)(H,66,67)/t36-/m1/s1
InChIKeyNLKKCJYPSSWPHZ-PSXMRANNSA-N
MW1012.35 g/mol
LogP9.66
Rot. Bonds16

About 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid

4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 174050416) has the molecular formula C54H66FN9O6Si2 and a molecular weight of 1012.35 g/mol. Its IUPAC name is 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID174050416
Molecular FormulaC54H66FN9O6Si2
Molecular Weight1012.35 g/mol
Exact Mass1011.47
IUPAC Name4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESC[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1cc(F)c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)O)CC4)cn2)n3COCC[Si](C)(C)C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H66FN9O6Si2/c1-36(59-49(65)50-60-51(61-70-50)53(2,3)4)41-30-44(55)42(29-37(41)33-69-72(54(5,6)7,39-17-13-11-14-18-39)40-19-15-12-16-20-40)47-43-31-46(64(48(43)58-34-57-47)35-68-27-28-71(8,9)10)45-22-21-38(32-56-45)62-23-25-63(26-24-62)52(66)67/h11-22,29-32,34,36H,23-28,33,35H2,1-10H3,(H,59,65)(H,66,67)/t36-/m1/s1
InChIKeyNLKKCJYPSSWPHZ-PSXMRANNSA-N
XLogP9.66
TPSA173.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.35
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid (CID 174050416) is 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid is C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1cc(F)c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)O)CC4)cn2)n3COCC[Si](C)(C)C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is NLKKCJYPSSWPHZ-PSXMRANNSA-N. The full InChI is InChI=1S/C54H66FN9O6Si2/c1-36(59-49(65)50-60-51(61-70-50)53(2,3)4)41-30-44(55)42(29-37(41)33-69-72(54(5,6)7,39-17-13-11-14-18-39)40-19-15-12-16-20-40)47-43-31-46(64(48(43)58-34-57-47)35-68-27-28-71(8,9)10)45-22-21-38(32-56-45)62-23-25-63(26-24-62)52(66)67/h11-22,29-32,34,36H,23-28,33,35H2,1-10H3,(H,59,65)(H,66,67)/t36-/m1/s1.
What are the key properties of 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid?
4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 1012.35 g/mol, XLogP of 9.66, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174050416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).