tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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

C40H61N7O4S2Si2 — CID 67295223

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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
SMILESCSc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ncc(C)s4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C40H61N7O4S2Si2/c1-27-22-42-37(53-27)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)51-40(2,3)4)35(52-5)38(47)45(25-49-16-18-54(6,7)8)26-50-17-19-55(9,10)11/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3/t29?,30-,31+
InChIKeyIVJYACONVYDYNP-JUTDQTOTSA-N
MW824.28 g/mol
LogP10.02
Rot. Bonds15

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 67295223) has the molecular formula C40H61N7O4S2Si2 and a molecular weight of 824.28 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 CID67295223
Molecular FormulaC40H61N7O4S2Si2
Molecular Weight824.28 g/mol
Exact Mass823.38
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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
SMILESCSc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ncc(C)s4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C40H61N7O4S2Si2/c1-27-22-42-37(53-27)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)51-40(2,3)4)35(52-5)38(47)45(25-49-16-18-54(6,7)8)26-50-17-19-55(9,10)11/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3/t29?,30-,31+
InChIKeyIVJYACONVYDYNP-JUTDQTOTSA-N
XLogP10.02
TPSA107.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.28
LogP ≤ 510.02
H-Bond Donors ≤ 50
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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 67295223) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 CSc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ncc(C)s4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 IVJYACONVYDYNP-JUTDQTOTSA-N. The full InChI is InChI=1S/C40H61N7O4S2Si2/c1-27-22-42-37(53-27)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)51-40(2,3)4)35(52-5)38(47)45(25-49-16-18-54(6,7)8)26-50-17-19-55(9,10)11/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3/t29?,30-,31+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 824.28 g/mol, XLogP of 10.02, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-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 67295223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).