tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C40H57BrN6O4Si2 — CID 71115589

IUPACtert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
InChIInChI=1S/C40H57BrN6O4Si2/c1-40(2,3)51-39(48)46-30-16-18-34(46)31(23-30)36-35(41)38(45(26-49-19-21-52(4,5)6)27-50-20-22-53(7,8)9)47-37(44-36)32(25-43-47)29-15-17-33(42-24-29)28-13-11-10-12-14-28/h10-15,17,24-25,30-31,34H,16,18-23,26-27H2,1-9H3
InChIKeyGKDYXKFRARUPSX-UHFFFAOYSA-N
MW822.01 g/mol
LogP9.91
Rot. Bonds14

About tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 71115589) has the molecular formula C40H57BrN6O4Si2 and a molecular weight of 822.01 g/mol. Its IUPAC name is tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID71115589
Molecular FormulaC40H57BrN6O4Si2
Molecular Weight822.01 g/mol
Exact Mass820.32
IUPAC Nametert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
InChIInChI=1S/C40H57BrN6O4Si2/c1-40(2,3)51-39(48)46-30-16-18-34(46)31(23-30)36-35(41)38(45(26-49-19-21-52(4,5)6)27-50-20-22-53(7,8)9)47-37(44-36)32(25-43-47)29-15-17-33(42-24-29)28-13-11-10-12-14-28/h10-15,17,24-25,30-31,34H,16,18-23,26-27H2,1-9H3
InChIKeyGKDYXKFRARUPSX-UHFFFAOYSA-N
XLogP9.91
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 71115589) is tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2.
What is the InChIKey of tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is GKDYXKFRARUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57BrN6O4Si2/c1-40(2,3)51-39(48)46-30-16-18-34(46)31(23-30)36-35(41)38(45(26-49-19-21-52(4,5)6)27-50-20-22-53(7,8)9)47-37(44-36)32(25-43-47)29-15-17-33(42-24-29)28-13-11-10-12-14-28/h10-15,17,24-25,30-31,34H,16,18-23,26-27H2,1-9H3.
What are the key properties of tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 822.01 g/mol, XLogP of 9.91, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 71115589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).