5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine

C22H21N9O2 — CID 160851536

IUPAC5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc(Nc3cc(Oc4cnc([N+]#[C-])cc4C)nc4c3ncn4C)nn2)C1([2H])[2H]
InChIInChI=1S/C22H21N9O2/c1-14-10-18(23-2)24-12-16(14)33-20-11-15(21-22(27-20)30(3)13-25-21)26-17-4-5-19(29-28-17)31-6-8-32-9-7-31/h4-5,10-13H,6-9H2,1,3H3,(H,26,27,28)/i6D2,7D2,8D2,9D2
InChIKeySJHZOSQHJPPWCX-COMRDEPKSA-N
MW451.52 g/mol
LogP3.39
Rot. Bonds5

About 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine

5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine (PubChem CID 160851536) has the molecular formula C22H21N9O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine
PubChem CID160851536
Molecular FormulaC22H21N9O2
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Name5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc(Nc3cc(Oc4cnc([N+]#[C-])cc4C)nc4c3ncn4C)nn2)C1([2H])[2H]
InChIInChI=1S/C22H21N9O2/c1-14-10-18(23-2)24-12-16(14)33-20-11-15(21-22(27-20)30(3)13-25-21)26-17-4-5-19(29-28-17)31-6-8-32-9-7-31/h4-5,10-13H,6-9H2,1,3H3,(H,26,27,28)/i6D2,7D2,8D2,9D2
InChIKeySJHZOSQHJPPWCX-COMRDEPKSA-N
XLogP3.39
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[6-[[5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]methanone
CID 159146173
7-chloro-5-iodo-3-methylimidazo[4,5-b]pyridine;7-chloro-5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridine;6-isocyano-4-methylpyridin-3-ol
CID 159621022
4-methyl-5-[3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
CID 138571502
4-methyl-5-[3-methyl-7-[[5-(2,2,6,6-tetradeuterio-4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
CID 138560280
5-[7-[[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile
CID 138571402
4-ethyl-5-[7-[(5-formyl-2-pyridinyl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
CID 170152532
7-chloro-5-(2,6-difluoro-4-isocyanophenoxy)-3-methylimidazo[4,5-b]pyridine
CID 160552968
tert-butyl 4-[6-[[5-[(2-cyano-4-methyl-1,2-dihydropyridin-5-yl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 170336484
7-(3-methoxy-2,6-dimethylanilino)-3-methylimidazo[4,5-b]pyridine-5-carbaldehyde
CID 178110878
7-N-(6-aminopyrimidin-4-yl)-5-N-(dicyclohexylmethyl)-3-methylimidazo[4,5-b]pyridine-5,7-diamine
CID 175482699
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
CID 175886687
N-(2-methoxyphenyl)-4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carboxamide
CID 42111702

Frequently Asked Questions

What is the IUPAC name of 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine (CID 160851536) is 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2ccc(Nc3cc(Oc4cnc([N+]#[C-])cc4C)nc4c3ncn4C)nn2)C1([2H])[2H].
What is the InChIKey of 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine?
The InChIKey is SJHZOSQHJPPWCX-COMRDEPKSA-N. The full InChI is InChI=1S/C22H21N9O2/c1-14-10-18(23-2)24-12-16(14)33-20-11-15(21-22(27-20)30(3)13-25-21)26-17-4-5-19(29-28-17)31-6-8-32-9-7-31/h4-5,10-13H,6-9H2,1,3H3,(H,26,27,28)/i6D2,7D2,8D2,9D2.
What are the key properties of 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine?
5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine has a molecular weight of 451.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-isocyano-4-methyl-3-pyridinyl)oxy]-3-methyl-N-[6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyridazin-3-yl]imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 160851536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).