5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C29H41FN8O2Si2 — CID 91382054

IUPAC5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CCN=[N+]=[N-])nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C29H41FN8O2Si2/c1-41(2,3)13-11-39-20-37(21-40-12-14-42(4,5)6)28-17-25(9-10-33-36-31)35-29-26(19-34-38(28)29)23-15-22-16-24(30)7-8-27(22)32-18-23/h7-8,15-19H,9-14,20-21H2,1-6H3
InChIKeyHTJQOJUFWOFPFP-UHFFFAOYSA-N
MW608.87 g/mol
LogP7.37
Rot. Bonds15

About 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91382054) has the molecular formula C29H41FN8O2Si2 and a molecular weight of 608.87 g/mol. Its IUPAC name is 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID91382054
Molecular FormulaC29H41FN8O2Si2
Molecular Weight608.87 g/mol
Exact Mass608.29
IUPAC Name5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CCN=[N+]=[N-])nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C29H41FN8O2Si2/c1-41(2,3)13-11-39-20-37(21-40-12-14-42(4,5)6)28-17-25(9-10-33-36-31)35-29-26(19-34-38(28)29)23-15-22-16-24(30)7-8-27(22)32-18-23/h7-8,15-19H,9-14,20-21H2,1-6H3
InChIKeyHTJQOJUFWOFPFP-UHFFFAOYSA-N
XLogP7.37
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
PF-04254644
CID 24871823
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
Pyrazolo pyrimidine, 5k
CID 25196900
Pyrazolo pyrimidine, 5l
CID 44520816
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
Tdr79432
CID 7216437
1-isopropyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905200
6-(Difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinoline
CID 44181460
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354

Frequently Asked Questions

What is the IUPAC name of 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 91382054) is 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CCN=[N+]=[N-])nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HTJQOJUFWOFPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN8O2Si2/c1-41(2,3)13-11-39-20-37(21-40-12-14-42(4,5)6)28-17-25(9-10-33-36-31)35-29-26(19-34-38(28)29)23-15-22-16-24(30)7-8-27(22)32-18-23/h7-8,15-19H,9-14,20-21H2,1-6H3.
What are the key properties of 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 608.87 g/mol, XLogP of 7.37, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91382054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).