6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C22H21N7O3 — CID 162478635

IUPAC6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILES[C-]#[N+]c1cccc(Nc2cc(Nc3ccc(COC)cc3OC)c3c(=O)n(C)[nH]c3n2)n1
InChIInChI=1S/C22H21N7O3/c1-23-17-6-5-7-18(25-17)26-19-11-15(20-21(27-19)28-29(2)22(20)30)24-14-9-8-13(12-31-3)10-16(14)32-4/h5-11H,12H2,2-4H3,(H3,24,25,26,27,28)
InChIKeyZXLKMMQYUJYTPF-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.85
Rot. Bonds7

About 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 162478635) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID162478635
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILES[C-]#[N+]c1cccc(Nc2cc(Nc3ccc(COC)cc3OC)c3c(=O)n(C)[nH]c3n2)n1
InChIInChI=1S/C22H21N7O3/c1-23-17-6-5-7-18(25-17)26-19-11-15(20-21(27-19)28-29(2)22(20)30)24-14-9-8-13(12-31-3)10-16(14)32-4/h5-11H,12H2,2-4H3,(H3,24,25,26,27,28)
InChIKeyZXLKMMQYUJYTPF-UHFFFAOYSA-N
XLogP3.85
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438774
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438526
6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134439032
6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 166647493
6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438529
6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile
CID 166992409
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438497
6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438612
6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 142329790
N-[4-[2-(ethylsulfonylamino)-4-methylanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134563084
2-amino-6-chloro-4-[2-methoxy-4-(methoxymethyl)anilino]-N-methylpyridine-3-carboxamide;ethane
CID 142329881
6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163850301

Frequently Asked Questions

What is the IUPAC name of 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 162478635) is 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is [C-]#[N+]c1cccc(Nc2cc(Nc3ccc(COC)cc3OC)c3c(=O)n(C)[nH]c3n2)n1.
What is the InChIKey of 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ZXLKMMQYUJYTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-23-17-6-5-7-18(25-17)26-19-11-15(20-21(27-19)28-29(2)22(20)30)24-14-9-8-13(12-31-3)10-16(14)32-4/h5-11H,12H2,2-4H3,(H3,24,25,26,27,28).
What are the key properties of 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 431.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 162478635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).