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

C47H56N16O2 — CID 123640861

About 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[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-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 123640861) has the molecular formula C47H56N16O2 and a molecular weight of 877.08 g/mol. Its IUPAC name is 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

• Compound Name: 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
• PubChem CID: 123640861
• Molecular Formula: C47H56N16O2
• Molecular Weight: 877.08 g/mol
• Exact Mass: 876.48
• IUPAC Name: 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
• SMILES: COCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(Cc4cccc(Oc5c(-c6cc(NC7CCN(C)CC7)c7nnc(C)n7n6)cnn5C)c4)nnc23)CC1
• InChI: InChI=1S/C47H56N16O2/c1-31-51-53-45-42(49-34-14-18-58(2)19-15-34)27-40(56-62(31)45)37-29-48-60(4)47(37)65-36-13-9-12-33(24-36)26-44-52-54-46-43(50-35-16-20-61(21-17-35)22-23-64-5)28-41(57-63(44)46)38-30-59(3)55-39(38)25-32-10-7-6-8-11-32/h6-13,24,27-30,34-35,49-50H,14-23,25-26H2,1-5H3
• InChIKey: HCCPXHMINIRCFB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 170.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[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-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 123640861) is 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[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-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[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-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is COCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(Cc4cccc(Oc5c(-c6cc(NC7CCN(C)CC7)c7nnc(C)n7n6)cnn5C)c4)nnc23)CC1.

What is the InChIKey of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?

The InChIKey is HCCPXHMINIRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N16O2/c1-31-51-53-45-42(49-34-14-18-58(2)19-15-34)27-40(56-62(31)45)37-29-48-60(4)47(37)65-36-13-9-12-33(24-36)26-44-52-54-46-43(50-35-16-20-61(21-17-35)22-23-64-5)28-41(57-63(44)46)38-30-59(3)55-39(38)25-32-10-7-6-8-11-32/h6-13,24,27-30,34-35,49-50H,14-23,25-26H2,1-5H3.

What are the key properties of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[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-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 877.08 g/mol, XLogP of 5.67, 15 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-[[3-[1-methyl-4-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-5-yl]oxyphenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 123640861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).