2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile

C35H50N6O2Si2 — CID 66733931

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC#N)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C35H50N6O2Si2/c1-44(2,3)19-17-42-25-40(26-43-18-20-45(4,5)6)34-22-33(28-13-11-27(12-14-28)15-16-36)39-35-31(24-38-41(34)35)30-21-29-9-7-8-10-32(29)37-23-30/h7-10,21-24,27-28H,11-15,17-20,25-26H2,1-6H3
InChIKeyGXOZDATXTYWUAC-UHFFFAOYSA-N
MW643.00 g/mol
LogP8.56
Rot. Bonds14

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile (PubChem CID 66733931) has the molecular formula C35H50N6O2Si2 and a molecular weight of 643.00 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile
PubChem CID66733931
Molecular FormulaC35H50N6O2Si2
Molecular Weight643.00 g/mol
Exact Mass642.35
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC#N)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C35H50N6O2Si2/c1-44(2,3)19-17-42-25-40(26-43-18-20-45(4,5)6)34-22-33(28-13-11-27(12-14-28)15-16-36)39-35-31(24-38-41(34)35)30-21-29-9-7-8-10-32(29)37-23-30/h7-10,21-24,27-28H,11-15,17-20,25-26H2,1-6H3
InChIKeyGXOZDATXTYWUAC-UHFFFAOYSA-N
XLogP8.56
TPSA88.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 58.56
H-Bond Donors ≤ 50
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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile (CID 66733931) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(CC#N)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile?
The InChIKey is GXOZDATXTYWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N6O2Si2/c1-44(2,3)19-17-42-25-40(26-43-18-20-45(4,5)6)34-22-33(28-13-11-27(12-14-28)15-16-36)39-35-31(24-38-41(34)35)30-21-29-9-7-8-10-32(29)37-23-30/h7-10,21-24,27-28H,11-15,17-20,25-26H2,1-6H3.
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile has a molecular weight of 643.00 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 66733931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).