6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C47H58N16O2 — CID 144627221

IUPAC6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCOCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(C)nnc23)CC1.Cc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Oc3ccccc3)nn12
InChIInChI=1S/C25H32N8O.C22H26N8O/c1-18-27-28-25-24(26-20-9-11-32(12-10-20)13-14-34-3)16-23(30-33(18)25)21-17-31(2)29-22(21)15-19-7-5-4-6-8-19;1-15-25-26-21-20(24-16-9-11-28(2)12-10-16)13-19(27-30(15)21)18-14-23-29(3)22(18)31-17-7-5-4-6-8-17/h4-8,16-17,20,26H,9-15H2,1-3H3;4-8,13-14,16,24H,9-12H2,1-3H3
InChIKeyUCWTZVFFBOUVRH-UHFFFAOYSA-N
MW879.09 g/mol
LogP6.08
Rot. Bonds13

About 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 144627221) has the molecular formula C47H58N16O2 and a molecular weight of 879.09 g/mol. Its IUPAC name is 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID144627221
Molecular FormulaC47H58N16O2
Molecular Weight879.09 g/mol
Exact Mass878.49
IUPAC Name6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCOCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(C)nnc23)CC1.Cc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Oc3ccccc3)nn12
InChIInChI=1S/C25H32N8O.C22H26N8O/c1-18-27-28-25-24(26-20-9-11-32(12-10-20)13-14-34-3)16-23(30-33(18)25)21-17-31(2)29-22(21)15-19-7-5-4-6-8-19;1-15-25-26-21-20(24-16-9-11-28(2)12-10-16)13-19(27-30(15)21)18-14-23-29(3)22(18)31-17-7-5-4-6-8-17/h4-8,16-17,20,26H,9-15H2,1-3H3;4-8,13-14,16,24H,9-12H2,1-3H3
InChIKeyUCWTZVFFBOUVRH-UHFFFAOYSA-N
XLogP6.08
TPSA170.80 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.09
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine with MolForge

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Related Compounds

1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-(2-morpholinoethoxy)pyridin-3-yl)urea
CID 45488071
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
Tyk2-IN-14
CID 138560421
WO2022090481, Example I-022
CID 163273430
PI3Kdelta Inhibitor 1
CID 138319687
N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-(oxan-4-ylmethyl)piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide
CID 145984743
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
6-[7-[2-[(3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 159421709
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
(1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164514234

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 144627221) is 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is COCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(C)nnc23)CC1.Cc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Oc3ccccc3)nn12.
What is the InChIKey of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is UCWTZVFFBOUVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O.C22H26N8O/c1-18-27-28-25-24(26-20-9-11-32(12-10-20)13-14-34-3)16-23(30-33(18)25)21-17-31(2)29-22(21)15-19-7-5-4-6-8-19;1-15-25-26-21-20(24-16-9-11-28(2)12-10-16)13-19(27-30(15)21)18-14-23-29(3)22(18)31-17-7-5-4-6-8-17/h4-8,16-17,20,26H,9-15H2,1-3H3;4-8,13-14,16,24H,9-12H2,1-3H3.
What are the key properties of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 879.09 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine;3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 144627221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).