tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C43H63BrN6O6Si2 — CID 67294460

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc34)cn2)cc1CO
InChIInChI=1S/C43H63BrN6O6Si2/c1-43(2,3)56-42(52)49-33-13-14-34(49)23-31(22-33)39-38(44)41(48(27-54-17-19-57(5,6)7)28-55-18-20-58(8,9)10)50-40(47-39)35(25-46-50)30-11-15-36(45-24-30)29-12-16-37(53-4)32(21-29)26-51/h11-12,15-16,21,24-25,31,33-34,51H,13-14,17-20,22-23,26-28H2,1-10H3/t31?,33-,34+
InChIKeyNJBCSNFSXJXORR-XFFAWDAHSA-N
MW896.09 g/mol
LogP9.80
Rot. Bonds16

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294460) has the molecular formula C43H63BrN6O6Si2 and a molecular weight of 896.09 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294460
Molecular FormulaC43H63BrN6O6Si2
Molecular Weight896.09 g/mol
Exact Mass894.35
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc34)cn2)cc1CO
InChIInChI=1S/C43H63BrN6O6Si2/c1-43(2,3)56-42(52)49-33-13-14-34(49)23-31(22-33)39-38(44)41(48(27-54-17-19-57(5,6)7)28-55-18-20-58(8,9)10)50-40(47-39)35(25-46-50)30-11-15-36(45-24-30)29-12-16-37(53-4)32(21-29)26-51/h11-12,15-16,21,24-25,31,33-34,51H,13-14,17-20,22-23,26-28H2,1-10H3/t31?,33-,34+
InChIKeyNJBCSNFSXJXORR-XFFAWDAHSA-N
XLogP9.80
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.09
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294460) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc34)cn2)cc1CO.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NJBCSNFSXJXORR-XFFAWDAHSA-N. The full InChI is InChI=1S/C43H63BrN6O6Si2/c1-43(2,3)56-42(52)49-33-13-14-34(49)23-31(22-33)39-38(44)41(48(27-54-17-19-57(5,6)7)28-55-18-20-58(8,9)10)50-40(47-39)35(25-46-50)30-11-15-36(45-24-30)29-12-16-37(53-4)32(21-29)26-51/h11-12,15-16,21,24-25,31,33-34,51H,13-14,17-20,22-23,26-28H2,1-10H3/t31?,33-,34+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 896.09 g/mol, XLogP of 9.80, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).