6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H22N8O3 — CID 166979502

IUPAC6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccc(C#N)c2OC)nn2c(C(=O)N[C@@H]3CCN(C)C3=O)cnc12
InChIInChI=1S/C21H22N8O3/c1-23-15-9-17(25-13-6-4-5-12(10-22)18(13)32-3)27-29-16(11-24-19(15)29)20(30)26-14-7-8-28(2)21(14)31/h4-6,9,11,14,23H,7-8H2,1-3H3,(H,25,27)(H,26,30)/t14-/m1/s1
InChIKeyLKPLXNAVEWKICV-CQSZACIVSA-N
MW434.46 g/mol
LogP1.36
Rot. Bonds6

About 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 166979502) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID166979502
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccc(C#N)c2OC)nn2c(C(=O)N[C@@H]3CCN(C)C3=O)cnc12
InChIInChI=1S/C21H22N8O3/c1-23-15-9-17(25-13-6-4-5-12(10-22)18(13)32-3)27-29-16(11-24-19(15)29)20(30)26-14-7-8-28(2)21(14)31/h4-6,9,11,14,23H,7-8H2,1-3H3,(H,25,27)(H,26,30)/t14-/m1/s1
InChIKeyLKPLXNAVEWKICV-CQSZACIVSA-N
XLogP1.36
TPSA136.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 166979502) is 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccc(C#N)c2OC)nn2c(C(=O)N[C@@H]3CCN(C)C3=O)cnc12.
What is the InChIKey of 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LKPLXNAVEWKICV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-23-15-9-17(25-13-6-4-5-12(10-22)18(13)32-3)27-29-16(11-24-19(15)29)20(30)26-14-7-8-28(2)21(14)31/h4-6,9,11,14,23H,7-8H2,1-3H3,(H,25,27)(H,26,30)/t14-/m1/s1.
What are the key properties of 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 166979502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).