5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C60H86BCl2F2IN10O6Si4 — CID 157270900

IUPAC5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2cnc3ccc(F)cc3c2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(I)cnn12
InChIInChI=1S/C27H37ClFN5O2Si2.C18H32ClIN4O2Si2.C15H17BFNO2/c1-37(2,3)11-9-35-18-33(19-36-10-12-38(4,5)6)26-15-25(28)32-27-23(17-31-34(26)27)21-13-20-14-22(29)7-8-24(20)30-16-21;1-27(2,3)9-7-25-13-23(14-26-8-10-28(4,5)6)17-11-16(19)22-18-15(20)12-21-24(17)18;1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11/h7-8,13-17H,9-12,18-19H2,1-6H3;11-12H,7-10,13-14H2,1-6H3;5-9H,1-4H3
InChIKeyAYNHNBOBEGJVCX-UHFFFAOYSA-N
MW1402.37 g/mol
LogP15.26
Rot. Bonds24

About 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 157270900) has the molecular formula C60H86BCl2F2IN10O6Si4 and a molecular weight of 1402.37 g/mol. Its IUPAC name is 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID157270900
Molecular FormulaC60H86BCl2F2IN10O6Si4
Molecular Weight1402.37 g/mol
Exact Mass1400.43
IUPAC Name5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2cnc3ccc(F)cc3c2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(I)cnn12
InChIInChI=1S/C27H37ClFN5O2Si2.C18H32ClIN4O2Si2.C15H17BFNO2/c1-37(2,3)11-9-35-18-33(19-36-10-12-38(4,5)6)26-15-25(28)32-27-23(17-31-34(26)27)21-13-20-14-22(29)7-8-24(20)30-16-21;1-27(2,3)9-7-25-13-23(14-26-8-10-28(4,5)6)17-11-16(19)22-18-15(20)12-21-24(17)18;1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11/h7-8,13-17H,9-12,18-19H2,1-6H3;11-12H,7-10,13-14H2,1-6H3;5-9H,1-4H3
InChIKeyAYNHNBOBEGJVCX-UHFFFAOYSA-N
XLogP15.26
TPSA148.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.37
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

3-(6-fluoroquinolin-3-yl)-N,N-bis((2-(trimethylsilyl)ethoxy)methyl)-5-vinylpyrazolo[1,5-a]pyrimidin-7-amine
CID 66584619
tert-butyl 4-(8-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)-7-methyl-5H-pyrazolo[1,5-a]pyrrolo[2,3-d]pyrimidin-5-yl)piperidine-1-carboxylate
CID 66980243
N5-((1-benzylpiperidin-4-yl)methyl)-3-(6-fluoroquinolin-3-yl)-N7,N7-bis((2-(trimethylsilyl)ethoxy)methyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 67494484
Tert-butyl (1-benzylpiperidin-4-yl)methyl(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)carbamate
CID 86664797
5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis((2-(trimethylsilyl)ethoxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 86686735
6-cyclohexyl-10-(6-fluoroquinolin-3-yl)-4-methyl-N,N-bis(2-trimethylsilylethoxymethyl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-amine
CID 89865825
5-(2-azidoethyl)-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 91382054
5-ethyl-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 123478639
6-(2-Chloropyrimidin-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2,4-dichloropyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 159266282
2-chloro-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 66733571
5-(1-methylpyrrolidin-3-yl)-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68090758
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70217487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 157270900) is 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2cnc3ccc(F)cc3c2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(I)cnn12.
What is the InChIKey of 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is AYNHNBOBEGJVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN5O2Si2.C18H32ClIN4O2Si2.C15H17BFNO2/c1-37(2,3)11-9-35-18-33(19-36-10-12-38(4,5)6)26-15-25(28)32-27-23(17-31-34(26)27)21-13-20-14-22(29)7-8-24(20)30-16-21;1-27(2,3)9-7-25-13-23(14-26-8-10-28(4,5)6)17-11-16(19)22-18-15(20)12-21-24(17)18;1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11/h7-8,13-17H,9-12,18-19H2,1-6H3;11-12H,7-10,13-14H2,1-6H3;5-9H,1-4H3.
What are the key properties of 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1402.37 g/mol, XLogP of 15.26, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(6-fluoroquinolin-3-yl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 157270900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).