3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C34H51FN6O3Si2 — CID 66584551

IUPAC3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(NC1CCOCC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C34H51FN6O3Si2/c1-25(38-29-10-12-42-13-11-29)32-20-33(40(23-43-14-16-45(2,3)4)24-44-15-17-46(5,6)7)41-34(39-32)30(22-37-41)27-18-26-19-28(35)8-9-31(26)36-21-27/h8-9,18-22,25,29,38H,10-17,23-24H2,1-7H3
InChIKeyFLYNPJKVNHGRHL-UHFFFAOYSA-N
MW666.99 g/mol
LogP7.34
Rot. Bonds15

About 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66584551) has the molecular formula C34H51FN6O3Si2 and a molecular weight of 666.99 g/mol. Its IUPAC name is 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66584551
Molecular FormulaC34H51FN6O3Si2
Molecular Weight666.99 g/mol
Exact Mass666.35
IUPAC Name3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(NC1CCOCC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C34H51FN6O3Si2/c1-25(38-29-10-12-42-13-11-29)32-20-33(40(23-43-14-16-45(2,3)4)24-44-15-17-46(5,6)7)41-34(39-32)30(22-37-41)27-18-26-19-28(35)8-9-31(26)36-21-27/h8-9,18-22,25,29,38H,10-17,23-24H2,1-7H3
InChIKeyFLYNPJKVNHGRHL-UHFFFAOYSA-N
XLogP7.34
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 57.34
H-Bond Donors ≤ 51
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 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66584551) is 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(NC1CCOCC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.
What is the InChIKey of 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FLYNPJKVNHGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51FN6O3Si2/c1-25(38-29-10-12-42-13-11-29)32-20-33(40(23-43-14-16-45(2,3)4)24-44-15-17-46(5,6)7)41-34(39-32)30(22-37-41)27-18-26-19-28(35)8-9-31(26)36-21-27/h8-9,18-22,25,29,38H,10-17,23-24H2,1-7H3.
What are the key properties of 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 666.99 g/mol, XLogP of 7.34, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66584551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).