3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile

C19H12Cl2N6O2 — CID 42645113

IUPAC3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4nc(N)ccc34)c2=O)c1
InChIInChI=1S/C19H12Cl2N6O2/c20-11-5-10(8-22)6-12(7-11)29-17-14(21)3-4-27(19(17)28)9-15-13-1-2-16(23)24-18(13)26-25-15/h1-7H,9H2,(H3,23,24,25,26)
InChIKeyYCIPBZALVAZULV-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.72
Rot. Bonds4

About 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile

3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile (PubChem CID 42645113) has the molecular formula C19H12Cl2N6O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile
PubChem CID42645113
Molecular FormulaC19H12Cl2N6O2
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4nc(N)ccc34)c2=O)c1
InChIInChI=1S/C19H12Cl2N6O2/c20-11-5-10(8-22)6-12(7-11)29-17-14(21)3-4-27(19(17)28)9-15-13-1-2-16(23)24-18(13)26-25-15/h1-7H,9H2,(H3,23,24,25,26)
InChIKeyYCIPBZALVAZULV-UHFFFAOYSA-N
XLogP3.72
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile (CID 42645113) is 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4nc(N)ccc34)c2=O)c1.
What is the InChIKey of 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile?
The InChIKey is YCIPBZALVAZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6O2/c20-11-5-10(8-22)6-12(7-11)29-17-14(21)3-4-27(19(17)28)9-15-13-1-2-16(23)24-18(13)26-25-15/h1-7H,9H2,(H3,23,24,25,26).
What are the key properties of 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile?
3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile has a molecular weight of 427.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 42645113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).