tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C40H61N7O6S2Si2 — CID 67295071

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cnc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)s1
InChIInChI=1S/C40H61N7O6S2Si2/c1-27-22-42-37(54-27)33-15-12-28(23-41-33)32-24-43-47-36(32)44-34(29-20-30-13-14-31(21-29)46(30)39(48)53-40(2,3)4)35(55(5,49)50)38(47)45(25-51-16-18-56(6,7)8)26-52-17-19-57(9,10)11/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3
InChIKeyFMBPXCFDPGZGRJ-UHFFFAOYSA-N
MW856.28 g/mol
LogP8.70
Rot. Bonds15

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67295071) has the molecular formula C40H61N7O6S2Si2 and a molecular weight of 856.28 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67295071
Molecular FormulaC40H61N7O6S2Si2
Molecular Weight856.28 g/mol
Exact Mass855.37
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cnc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)s1
InChIInChI=1S/C40H61N7O6S2Si2/c1-27-22-42-37(54-27)33-15-12-28(23-41-33)32-24-43-47-36(32)44-34(29-20-30-13-14-31(21-29)46(30)39(48)53-40(2,3)4)35(55(5,49)50)38(47)45(25-51-16-18-56(6,7)8)26-52-17-19-57(9,10)11/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3
InChIKeyFMBPXCFDPGZGRJ-UHFFFAOYSA-N
XLogP8.70
TPSA141.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.28
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67295071) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cnc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)s1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FMBPXCFDPGZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N7O6S2Si2/c1-27-22-42-37(54-27)33-15-12-28(23-41-33)32-24-43-47-36(32)44-34(29-20-30-13-14-31(21-29)46(30)39(48)53-40(2,3)4)35(55(5,49)50)38(47)45(25-51-16-18-56(6,7)8)26-52-17-19-57(9,10)11/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 856.28 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67295071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).