6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide

C29H34N8O3 — CID 138704586

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 138704586) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide
• PubChem CID: 138704586
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide
• SMILES: CN1CCN(C(=O)CNC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)CC1
• InChI: InChI=1S/C29H34N8O3/c1-35-10-12-36(13-11-35)26(38)19-32-27(39)22-18-31-24(25-3-2-21-14-20(16-30)17-33-37(21)25)15-23(22)34-28-4-7-29(40,8-5-28)9-6-28/h2-3,14-15,17-18,40H,4-13,19H2,1H3,(H,31,34)(H,32,39)
• InChIKey: GXGCTFZQIZQHRG-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 138.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide (CID 138704586) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide is CN1CCN(C(=O)CNC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)CC1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide?

The InChIKey is GXGCTFZQIZQHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-35-10-12-36(13-11-35)26(38)19-32-27(39)22-18-31-24(25-3-2-21-14-20(16-30)17-33-37(21)25)15-23(22)34-28-4-7-29(40,8-5-28)9-6-28/h2-3,14-15,17-18,40H,4-13,19H2,1H3,(H,31,34)(H,32,39).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).