6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H23N7O4 — CID 163820029

IUPAC6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nn2c(C(=O)N[C@@H]3CCN(C)C3=O)cnc12
InChIInChI=1S/C21H23N7O4/c1-22-14-10-17(24-12-4-3-5-16-18(12)32-9-8-31-16)26-28-15(11-23-19(14)28)20(29)25-13-6-7-27(2)21(13)30/h3-5,10-11,13,22H,6-9H2,1-2H3,(H,24,26)(H,25,29)/t13-/m1/s1
InChIKeyNUOPSFDVQTUBOM-CYBMUJFWSA-N
MW437.46 g/mol
LogP1.25
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 163820029) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID163820029
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nn2c(C(=O)N[C@@H]3CCN(C)C3=O)cnc12
InChIInChI=1S/C21H23N7O4/c1-22-14-10-17(24-12-4-3-5-16-18(12)32-9-8-31-16)26-28-15(11-23-19(14)28)20(29)25-13-6-7-27(2)21(13)30/h3-5,10-11,13,22H,6-9H2,1-2H3,(H,24,26)(H,25,29)/t13-/m1/s1
InChIKeyNUOPSFDVQTUBOM-CYBMUJFWSA-N
XLogP1.25
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 166979502
8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 162733029
N-cyclopentyl-6,8-bis(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 162764665
N-cyclopropyl-8-(methylamino)-6-[[2-(methylcarbamoyl)furan-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 134417195
6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 162732991
N-(2-methoxycyclobutyl)-8-(methylamino)-6-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 154605307
4-[[3-(cyclopropylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-N-methyl-1,2-thiazole-3-carboxamide
CID 134417201
6-anilino-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 176629502
N-cyclopropyl-8-(methylamino)-6-[[5-(methylcarbamoyl)-1H-pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 134417211
methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
CID 176629530
N-cyclopropyl-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 155516134
N-[(2S)-2-methoxycyclobutyl]-6-[[1-(3-methoxycyclobutyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 154605282

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 163820029) is 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccc3c2OCCO3)nn2c(C(=O)N[C@@H]3CCN(C)C3=O)cnc12.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NUOPSFDVQTUBOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-22-14-10-17(24-12-4-3-5-16-18(12)32-9-8-31-16)26-28-15(11-23-19(14)28)20(29)25-13-6-7-27(2)21(13)30/h3-5,10-11,13,22H,6-9H2,1-2H3,(H,24,26)(H,25,29)/t13-/m1/s1.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 163820029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).