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

C39H60N8O4Si2 — CID 66584758

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)n1
InChIInChI=1S/C39H60N8O4Si2/c1-39(2,3)51-38(48)46-30-12-13-31(46)22-29(21-30)35-23-36(45(26-49-17-19-52(5,6)7)27-50-18-20-53(8,9)10)47-37(42-35)32(25-41-47)28-11-14-33(40-24-28)34-15-16-44(4)43-34/h11,14-16,23-25,29-31H,12-13,17-22,26-27H2,1-10H3
InChIKeyDEIHPMMCRUTBNT-UHFFFAOYSA-N
MW761.13 g/mol
LogP8.27
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-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]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 66584758) has the molecular formula C39H60N8O4Si2 and a molecular weight of 761.13 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-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]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID66584758
Molecular FormulaC39H60N8O4Si2
Molecular Weight761.13 g/mol
Exact Mass760.43
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)n1
InChIInChI=1S/C39H60N8O4Si2/c1-39(2,3)51-38(48)46-30-12-13-31(46)22-29(21-30)35-23-36(45(26-49-17-19-52(5,6)7)27-50-18-20-53(8,9)10)47-37(42-35)32(25-41-47)28-11-14-33(40-24-28)34-15-16-44(4)43-34/h11,14-16,23-25,29-31H,12-13,17-22,26-27H2,1-10H3
InChIKeyDEIHPMMCRUTBNT-UHFFFAOYSA-N
XLogP8.27
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.13
LogP ≤ 58.27
H-Bond Donors ≤ 50
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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-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]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 66584758) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-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]-3-[6-(1-methylpyrazol-3-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]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)n1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DEIHPMMCRUTBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N8O4Si2/c1-39(2,3)51-38(48)46-30-12-13-31(46)22-29(21-30)35-23-36(45(26-49-17-19-52(5,6)7)27-50-18-20-53(8,9)10)47-37(42-35)32(25-41-47)28-11-14-33(40-24-28)34-15-16-44(4)43-34/h11,14-16,23-25,29-31H,12-13,17-22,26-27H2,1-10H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-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]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 761.13 g/mol, XLogP of 8.27, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 66584758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).