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

C34H51FN6O3Si2 — CID 66584552

IUPAC3-(6-fluoroquinolin-3-yl)-5-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CCNC2CCOCC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C34H51FN6O3Si2/c1-45(2,3)17-15-43-24-40(25-44-16-18-46(4,5)6)33-21-30(9-12-36-29-10-13-42-14-11-29)39-34-31(23-38-41(33)34)27-19-26-20-28(35)7-8-32(26)37-22-27/h7-8,19-23,29,36H,9-18,24-25H2,1-6H3
InChIKeyPLJZNFZKUHNZRM-UHFFFAOYSA-N
MW666.99 g/mol
LogP6.83
Rot. Bonds16

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

3-(6-fluoroquinolin-3-yl)-5-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66584552) has the molecular formula C34H51FN6O3Si2 and a molecular weight of 666.99 g/mol. Its IUPAC name is 3-(6-fluoroquinolin-3-yl)-5-[2-(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-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66584552
Molecular FormulaC34H51FN6O3Si2
Molecular Weight666.99 g/mol
Exact Mass666.35
IUPAC Name3-(6-fluoroquinolin-3-yl)-5-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CCNC2CCOCC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C34H51FN6O3Si2/c1-45(2,3)17-15-43-24-40(25-44-16-18-46(4,5)6)33-21-30(9-12-36-29-10-13-42-14-11-29)39-34-31(23-38-41(33)34)27-19-26-20-28(35)7-8-32(26)37-22-27/h7-8,19-23,29,36H,9-18,24-25H2,1-6H3
InChIKeyPLJZNFZKUHNZRM-UHFFFAOYSA-N
XLogP6.83
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 56.83
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-[2-(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-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66584552) is 3-(6-fluoroquinolin-3-yl)-5-[2-(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-[2-(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-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CCNC2CCOCC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 3-(6-fluoroquinolin-3-yl)-5-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PLJZNFZKUHNZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51FN6O3Si2/c1-45(2,3)17-15-43-24-40(25-44-16-18-46(4,5)6)33-21-30(9-12-36-29-10-13-42-14-11-29)39-34-31(23-38-41(33)34)27-19-26-20-28(35)7-8-32(26)37-22-27/h7-8,19-23,29,36H,9-18,24-25H2,1-6H3.
What are the key properties of 3-(6-fluoroquinolin-3-yl)-5-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-(6-fluoroquinolin-3-yl)-5-[2-(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 6.83, 16 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-[2-(oxan-4-ylamino)ethyl]-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66584552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).