3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C42H63N7O3Si3 — CID 70217553

IUPAC3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2=CCC(c3cnn(COCC[Si](C)(C)C)c3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C42H63N7O3Si3/c1-53(2,3)21-18-50-30-47(31-51-19-22-54(4,5)6)41-25-40(46-42-38(28-45-49(41)42)36-24-35-12-10-11-13-39(35)43-26-36)34-16-14-33(15-17-34)37-27-44-48(29-37)32-52-20-23-55(7,8)9/h10-13,16,24-29,33H,14-15,17-23,30-32H2,1-9H3
InChIKeyYHSXAPVSOFDXAY-UHFFFAOYSA-N
MW798.27 g/mol
LogP10.24
Rot. Bonds19

About 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine

3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70217553) has the molecular formula C42H63N7O3Si3 and a molecular weight of 798.27 g/mol. Its IUPAC name is 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70217553
Molecular FormulaC42H63N7O3Si3
Molecular Weight798.27 g/mol
Exact Mass797.43
IUPAC Name3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2=CCC(c3cnn(COCC[Si](C)(C)C)c3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C42H63N7O3Si3/c1-53(2,3)21-18-50-30-47(31-51-19-22-54(4,5)6)41-25-40(46-42-38(28-45-49(41)42)36-24-35-12-10-11-13-39(35)43-26-36)34-16-14-33(15-17-34)37-27-44-48(29-37)32-52-20-23-55(7,8)9/h10-13,16,24-29,33H,14-15,17-23,30-32H2,1-9H3
InChIKeyYHSXAPVSOFDXAY-UHFFFAOYSA-N
XLogP10.24
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.27
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 70217553) is 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2=CCC(c3cnn(COCC[Si](C)(C)C)c3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YHSXAPVSOFDXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N7O3Si3/c1-53(2,3)21-18-50-30-47(31-51-19-22-54(4,5)6)41-25-40(46-42-38(28-45-49(41)42)36-24-35-12-10-11-13-39(35)43-26-36)34-16-14-33(15-17-34)37-27-44-48(29-37)32-52-20-23-55(7,8)9/h10-13,16,24-29,33H,14-15,17-23,30-32H2,1-9H3.
What are the key properties of 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 798.27 g/mol, XLogP of 10.24, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)-5-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]cyclohexen-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70217553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).