6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

C23H25N7O4S — CID 134439032

IUPAC6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOC1CN(c2cccc(Nc3cc(Nc4ccccc4S(C)(=O)=O)c4c(=O)n(C)[nH]c4n3)n2)C1
InChIInChI=1S/C23H25N7O4S/c1-29-23(31)21-16(24-15-7-4-5-8-17(15)35(3,32)33)11-19(27-22(21)28-29)25-18-9-6-10-20(26-18)30-12-14(13-30)34-2/h4-11,14H,12-13H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyHZWNDMNXFGYFEG-UHFFFAOYSA-N
MW495.57 g/mol
LogP2.38
Rot. Bonds7

About 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134439032) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134439032
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOC1CN(c2cccc(Nc3cc(Nc4ccccc4S(C)(=O)=O)c4c(=O)n(C)[nH]c4n3)n2)C1
InChIInChI=1S/C23H25N7O4S/c1-29-23(31)21-16(24-15-7-4-5-8-17(15)35(3,32)33)11-19(27-22(21)28-29)25-18-9-6-10-20(26-18)30-12-14(13-30)34-2/h4-11,14H,12-13H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyHZWNDMNXFGYFEG-UHFFFAOYSA-N
XLogP2.38
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134439032) is 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is COC1CN(c2cccc(Nc3cc(Nc4ccccc4S(C)(=O)=O)c4c(=O)n(C)[nH]c4n3)n2)C1.
What is the InChIKey of 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is HZWNDMNXFGYFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-29-23(31)21-16(24-15-7-4-5-8-17(15)35(3,32)33)11-19(27-22(21)28-29)25-18-9-6-10-20(26-18)30-12-14(13-30)34-2/h4-11,14H,12-13H2,1-3H3,(H3,24,25,26,27,28).
What are the key properties of 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 495.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134439032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).