5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C31H47ClFN5O2Si2 — CID 89296896

IUPAC5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3cnc(Cl)c(F)c3)cnn12
InChIInChI=1S/C31H47ClFN5O2Si2/c1-41(2,3)11-9-39-20-37(21-40-10-12-42(4,5)6)29-17-28(24-14-22-7-8-23(13-22)15-24)36-31-26(19-35-38(29)31)25-16-27(33)30(32)34-18-25/h16-19,22-24H,7-15,20-21H2,1-6H3/t22-,23+,24?
InChIKeyLOEISGGWVGUUCE-VSGJHWFKSA-N
MW632.37 g/mol
LogP8.31
Rot. Bonds13

About 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89296896) has the molecular formula C31H47ClFN5O2Si2 and a molecular weight of 632.37 g/mol. Its IUPAC name is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID89296896
Molecular FormulaC31H47ClFN5O2Si2
Molecular Weight632.37 g/mol
Exact Mass631.29
IUPAC Name5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3cnc(Cl)c(F)c3)cnn12
InChIInChI=1S/C31H47ClFN5O2Si2/c1-41(2,3)11-9-39-20-37(21-40-10-12-42(4,5)6)29-17-28(24-14-22-7-8-23(13-22)15-24)36-31-26(19-35-38(29)31)25-16-27(33)30(32)34-18-25/h16-19,22-24H,7-15,20-21H2,1-6H3/t22-,23+,24?
InChIKeyLOEISGGWVGUUCE-VSGJHWFKSA-N
XLogP8.31
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.37
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

3-(2-Chlorophenyl)-5-methyl-7-(morpholin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 4910004
4-(3-(4-Chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 1862008
[3-(3-Chloro-5-trifluoromethyl-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-bis-(2-methoxy-ethyl)-amine
CID 44392687
[3-(3,5-Dichloro-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-(2-methoxy-ethyl)-propyl-amine
CID 44392707
[3-(3,5-Dichloro-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-bis-(2-methoxy-ethyl)-amine
CID 44392723
2-[[5-Bromo-4-chloro-3-(2-fluorophenyl)pyrazolo[3,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 57537651
12-Chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 58034746
8-(2-Chloro-4-fluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 58397904
8-(2-Chloro-4-fluorophenyl)-6-methyl-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 58397918
6-Chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 58398004
8-(2-Chloro-4-fluorophenyl)-2-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 58398057
8-(2-Chloro-4-fluorophenyl)-2-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 58398059

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 89296896) is 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3cnc(Cl)c(F)c3)cnn12.
What is the InChIKey of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LOEISGGWVGUUCE-VSGJHWFKSA-N. The full InChI is InChI=1S/C31H47ClFN5O2Si2/c1-41(2,3)11-9-39-20-37(21-40-10-12-42(4,5)6)29-17-28(24-14-22-7-8-23(13-22)15-24)36-31-26(19-35-38(29)31)25-16-27(33)30(32)34-18-25/h16-19,22-24H,7-15,20-21H2,1-6H3/t22-,23+,24?.
What are the key properties of 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 632.37 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-5-fluoro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89296896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).