4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one

C31H40F2N6O4Si — CID 123882775

IUPAC4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one
SMILESCn1cc(-c2ccc(NCCN3CCOCC3)c(N)c2Oc2ccc(F)cc2F)c2cnn(COCC[Si](C)(C)C)c2c1=O
InChIInChI=1S/C31H40F2N6O4Si/c1-37-19-24(23-18-36-39(29(23)31(37)40)20-42-15-16-44(2,3)4)22-6-7-26(35-9-10-38-11-13-41-14-12-38)28(34)30(22)43-27-8-5-21(32)17-25(27)33/h5-8,17-19,35H,9-16,20,34H2,1-4H3
InChIKeyZWHLGBYZQISRKF-UHFFFAOYSA-N
MW626.78 g/mol
LogP5.11
Rot. Bonds12

About 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one

4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one (PubChem CID 123882775) has the molecular formula C31H40F2N6O4Si and a molecular weight of 626.78 g/mol. Its IUPAC name is 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one
PubChem CID123882775
Molecular FormulaC31H40F2N6O4Si
Molecular Weight626.78 g/mol
Exact Mass626.28
IUPAC Name4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one
SMILESCn1cc(-c2ccc(NCCN3CCOCC3)c(N)c2Oc2ccc(F)cc2F)c2cnn(COCC[Si](C)(C)C)c2c1=O
InChIInChI=1S/C31H40F2N6O4Si/c1-37-19-24(23-18-36-39(29(23)31(37)40)20-42-15-16-44(2,3)4)22-6-7-26(35-9-10-38-11-13-41-14-12-38)28(34)30(22)43-27-8-5-21(32)17-25(27)33/h5-8,17-19,35H,9-16,20,34H2,1-4H3
InChIKeyZWHLGBYZQISRKF-UHFFFAOYSA-N
XLogP5.11
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one (CID 123882775) is 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one is Cn1cc(-c2ccc(NCCN3CCOCC3)c(N)c2Oc2ccc(F)cc2F)c2cnn(COCC[Si](C)(C)C)c2c1=O.
What is the InChIKey of 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one?
The InChIKey is ZWHLGBYZQISRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O4Si/c1-37-19-24(23-18-36-39(29(23)31(37)40)20-42-15-16-44(2,3)4)22-6-7-26(35-9-10-38-11-13-41-14-12-38)28(34)30(22)43-27-8-5-21(32)17-25(27)33/h5-8,17-19,35H,9-16,20,34H2,1-4H3.
What are the key properties of 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one?
4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one has a molecular weight of 626.78 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(2,4-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)phenyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 123882775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).