1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol

C29H44FN5O3Si2 — CID 66586727

IUPAC1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol
SMILESCC(O)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(C3C=Nc4ccc(F)cc4C3)c2n1
InChIInChI=1S/C29H44FN5O3Si2/c1-21(36)27-16-28(34(19-37-10-12-39(2,3)4)20-38-11-13-40(5,6)7)35-29(33-27)25(18-32-35)23-14-22-15-24(30)8-9-26(22)31-17-23/h8-9,15-18,21,23,36H,10-14,19-20H2,1-7H3
InChIKeyDPHCMGABCSKMLQ-UHFFFAOYSA-N
MW585.87 g/mol
LogP6.39
Rot. Bonds13

About 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol

1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol (PubChem CID 66586727) has the molecular formula C29H44FN5O3Si2 and a molecular weight of 585.87 g/mol. Its IUPAC name is 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol
PubChem CID66586727
Molecular FormulaC29H44FN5O3Si2
Molecular Weight585.87 g/mol
Exact Mass585.30
IUPAC Name1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol
SMILESCC(O)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(C3C=Nc4ccc(F)cc4C3)c2n1
InChIInChI=1S/C29H44FN5O3Si2/c1-21(36)27-16-28(34(19-37-10-12-39(2,3)4)20-38-11-13-40(5,6)7)35-29(33-27)25(18-32-35)23-14-22-15-24(30)8-9-26(22)31-17-23/h8-9,15-18,21,23,36H,10-14,19-20H2,1-7H3
InChIKeyDPHCMGABCSKMLQ-UHFFFAOYSA-N
XLogP6.39
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?
The IUPAC name of 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol (CID 66586727) is 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol is CC(O)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(C3C=Nc4ccc(F)cc4C3)c2n1.
What is the InChIKey of 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?
The InChIKey is DPHCMGABCSKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN5O3Si2/c1-21(36)27-16-28(34(19-37-10-12-39(2,3)4)20-38-11-13-40(5,6)7)35-29(33-27)25(18-32-35)23-14-22-15-24(30)8-9-26(22)31-17-23/h8-9,15-18,21,23,36H,10-14,19-20H2,1-7H3.
What are the key properties of 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?
1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol has a molecular weight of 585.87 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoro-3,4-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 66586727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).