3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine

C40H36N20O — CID 66791353

IUPAC3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine
SMILESCOc1ccc(Nc2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)cc1.Cc1nc(Nc2cccnn2)cc(-c2c(N)nc3ccc(-c4ccn(C)n4)nn23)n1
InChIInChI=1S/C21H19N9O.C19H17N11/c1-13-24-16(12-18(25-13)26-14-5-7-15(31-2)8-6-14)20-21(27-17-9-11-22-29-17)28-19-4-3-10-23-30(19)20;1-11-22-14(10-16(23-11)24-15-4-3-8-21-26-15)18-19(20)25-17-6-5-12(28-30(17)18)13-7-9-29(2)27-13/h3-12H,1-2H3,(H2,22,27,29)(H,24,25,26);3-10H,20H2,1-2H3,(H,22,23,24,26)
InChIKeyIFDWAYMVEBOMDZ-UHFFFAOYSA-N
MW812.87 g/mol
LogP5.72
Rot. Bonds10

About 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine

3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine (PubChem CID 66791353) has the molecular formula C40H36N20O and a molecular weight of 812.87 g/mol. Its IUPAC name is 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine.

Molecular Properties

Compound Name3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine
PubChem CID66791353
Molecular FormulaC40H36N20O
Molecular Weight812.87 g/mol
Exact Mass812.34
IUPAC Name3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine
SMILESCOc1ccc(Nc2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)cc1.Cc1nc(Nc2cccnn2)cc(-c2c(N)nc3ccc(-c4ccn(C)n4)nn23)n1
InChIInChI=1S/C21H19N9O.C19H17N11/c1-13-24-16(12-18(25-13)26-14-5-7-15(31-2)8-6-14)20-21(27-17-9-11-22-29-17)28-19-4-3-10-23-30(19)20;1-11-22-14(10-16(23-11)24-15-4-3-8-21-26-15)18-19(20)25-17-6-5-12(28-30(17)18)13-7-9-29(2)27-13/h3-12H,1-2H3,(H2,22,27,29)(H,24,25,26);3-10H,20H2,1-2H3,(H,22,23,24,26)
InChIKeyIFDWAYMVEBOMDZ-UHFFFAOYSA-N
XLogP5.72
TPSA255.56 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.87
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine?
The IUPAC name of 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine (CID 66791353) is 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine.
What is the SMILES notation for 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine?
The canonical SMILES for 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine is COc1ccc(Nc2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)cc1.Cc1nc(Nc2cccnn2)cc(-c2c(N)nc3ccc(-c4ccn(C)n4)nn23)n1.
What is the InChIKey of 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine?
The InChIKey is IFDWAYMVEBOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O.C19H17N11/c1-13-24-16(12-18(25-13)26-14-5-7-15(31-2)8-6-14)20-21(27-17-9-11-22-29-17)28-19-4-3-10-23-30(19)20;1-11-22-14(10-16(23-11)24-15-4-3-8-21-26-15)18-19(20)25-17-6-5-12(28-30(17)18)13-7-9-29(2)27-13/h3-12H,1-2H3,(H2,22,27,29)(H,24,25,26);3-10H,20H2,1-2H3,(H,22,23,24,26).
What are the key properties of 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine?
3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine has a molecular weight of 812.87 g/mol, XLogP of 5.72, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine;6-(1-methylpyrazol-3-yl)-3-[2-methyl-6-(pyridazin-3-ylamino)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-2-amine is sourced from PubChem (CID 66791353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).