1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one

C76H99F3N12O7Si2 — CID 161096781

IUPAC1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one
SMILESC=C(OCC)c1c(C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)C(F)(F)F.CC(=O)c1c(C2CC3CCCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C46H68N6O5Si2.C27H28N6O.C3H3F3O/c1-12-56-33(2)41-42(36-27-37-19-16-20-38(28-36)51(37)45(53)57-46(3,4)5)49-43-39(35-21-22-40(47-29-35)34-17-14-13-15-18-34)30-48-52(43)44(41)50(31-54-23-25-58(6,7)8)32-55-24-26-59(9,10)11;1-16(34)24-25(19-12-20-8-5-9-21(13-19)31-20)32-27-22(15-30-33(27)26(24)28)18-10-11-23(29-14-18)17-6-3-2-4-7-17;1-2(7)3(4,5)6/h13-15,17-18,21-22,29-30,36-38H,2,12,16,19-20,23-28,31-32H2,1,3-11H3;2-4,6-7,10-11,14-15,19-21,31H,5,8-9,12-13,28H2,1H3;1H3
InChIKeyUHXBUQWUJUGADJ-UHFFFAOYSA-N
MW1405.87 g/mol
LogP16.70
Rot. Bonds21

About 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one

1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one (PubChem CID 161096781) has the molecular formula C76H99F3N12O7Si2 and a molecular weight of 1405.87 g/mol. Its IUPAC name is 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one
PubChem CID161096781
Molecular FormulaC76H99F3N12O7Si2
Molecular Weight1405.87 g/mol
Exact Mass1404.73
IUPAC Name1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one
SMILESC=C(OCC)c1c(C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)C(F)(F)F.CC(=O)c1c(C2CC3CCCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C46H68N6O5Si2.C27H28N6O.C3H3F3O/c1-12-56-33(2)41-42(36-27-37-19-16-20-38(28-36)51(37)45(53)57-46(3,4)5)49-43-39(35-21-22-40(47-29-35)34-17-14-13-15-18-34)30-48-52(43)44(41)50(31-54-23-25-58(6,7)8)32-55-24-26-59(9,10)11;1-16(34)24-25(19-12-20-8-5-9-21(13-19)31-20)32-27-22(15-30-33(27)26(24)28)18-10-11-23(29-14-18)17-6-3-2-4-7-17;1-2(7)3(4,5)6/h13-15,17-18,21-22,29-30,36-38H,2,12,16,19-20,23-28,31-32H2,1,3-11H3;2-4,6-7,10-11,14-15,19-21,31H,5,8-9,12-13,28H2,1H3;1H3
InChIKeyUHXBUQWUJUGADJ-UHFFFAOYSA-N
XLogP16.70
TPSA218.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.87
LogP ≤ 516.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 89296969
tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;2-ethoxyprop-1-ene;methane;hydroiodide
CID 161401235
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295085
potassium;5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylic acid;hydride
CID 173061117
bis(ethyl 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate);ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 162262140
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294368
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89287420
tert-butyl (1R,5S)-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 67295068
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87343667
3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 123570298
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71128278
5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-6-methyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71128260

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one?
The IUPAC name of 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one (CID 161096781) is 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one?
The canonical SMILES for 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one is C=C(OCC)c1c(C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)C(F)(F)F.CC(=O)c1c(C2CC3CCCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one?
The InChIKey is UHXBUQWUJUGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N6O5Si2.C27H28N6O.C3H3F3O/c1-12-56-33(2)41-42(36-27-37-19-16-20-38(28-36)51(37)45(53)57-46(3,4)5)49-43-39(35-21-22-40(47-29-35)34-17-14-13-15-18-34)30-48-52(43)44(41)50(31-54-23-25-58(6,7)8)32-55-24-26-59(9,10)11;1-16(34)24-25(19-12-20-8-5-9-21(13-19)31-20)32-27-22(15-30-33(27)26(24)28)18-10-11-23(29-14-18)17-6-3-2-4-7-17;1-2(7)3(4,5)6/h13-15,17-18,21-22,29-30,36-38H,2,12,16,19-20,23-28,31-32H2,1,3-11H3;2-4,6-7,10-11,14-15,19-21,31H,5,8-9,12-13,28H2,1H3;1H3.
What are the key properties of 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one?
1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one has a molecular weight of 1405.87 g/mol, XLogP of 16.70, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 161096781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).