6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide

C27H28FN9O3 — CID 138703882

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide (PubChem CID 138703882) has the molecular formula C27H28FN9O3 and a molecular weight of 545.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138703882
• Molecular Formula: C27H28FN9O3
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc(N2CCOCC2)nc1
• InChI: InChI=1S/C27H28FN9O3/c1-27(2,39)24(28)16-31-25(38)20-15-30-22(23-4-3-19-9-17(11-29)12-34-37(19)23)10-21(20)35-18-13-32-26(33-14-18)36-5-7-40-8-6-36/h3-4,9-10,12-15,24,39H,5-8,16H2,1-2H3,(H,30,35)(H,31,38)/t24-/m1/s1
• InChIKey: YPDWPHJFMDOTJV-XMMPIXPASA-N
• XLogP: 2.48
• TPSA: 153.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide (CID 138703882) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc(N2CCOCC2)nc1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide?

The InChIKey is YPDWPHJFMDOTJV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28FN9O3/c1-27(2,39)24(28)16-31-25(38)20-15-30-22(23-4-3-19-9-17(11-29)12-34-37(19)23)10-21(20)35-18-13-32-26(33-14-18)36-5-7-40-8-6-36/h3-4,9-10,12-15,24,39H,5-8,16H2,1-2H3,(H,30,35)(H,31,38)/t24-/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide has a molecular weight of 545.58 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-morpholin-4-ylpyrimidin-5-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).