N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine

C26H33ClFN7O2Si — CID 171781472

IUPACN-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCN(C)CCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1cnn2COCC[Si](C)(C)C
InChIInChI=1S/C26H33ClFN7O2Si/c1-34(2)10-11-37-26-24(15-23(32-33-26)19-14-18(27)6-7-21(19)28)31-22-8-9-29-25-20(22)16-30-35(25)17-36-12-13-38(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,29,31,32)
InChIKeyDJFQQRRKNFMWOL-UHFFFAOYSA-N
MW558.13 g/mol
LogP5.68
Rot. Bonds12

About N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine

N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 171781472) has the molecular formula C26H33ClFN7O2Si and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID171781472
Molecular FormulaC26H33ClFN7O2Si
Molecular Weight558.13 g/mol
Exact Mass557.21
IUPAC NameN-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCN(C)CCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1cnn2COCC[Si](C)(C)C
InChIInChI=1S/C26H33ClFN7O2Si/c1-34(2)10-11-37-26-24(15-23(32-33-26)19-14-18(27)6-7-21(19)28)31-22-8-9-29-25-20(22)16-30-35(25)17-36-12-13-38(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,29,31,32)
InChIKeyDJFQQRRKNFMWOL-UHFFFAOYSA-N
XLogP5.68
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.13
LogP ≤ 55.68
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine (CID 171781472) is N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine is CN(C)CCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1cnn2COCC[Si](C)(C)C.
What is the InChIKey of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is DJFQQRRKNFMWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN7O2Si/c1-34(2)10-11-37-26-24(15-23(32-33-26)19-14-18(27)6-7-21(19)28)31-22-8-9-29-25-20(22)16-30-35(25)17-36-12-13-38(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,29,31,32).
What are the key properties of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine?
N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 558.13 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 171781472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).