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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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).