2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C39H49N9O4S — CID 159141284

About 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 159141284) has the molecular formula C39H49N9O4S and a molecular weight of 739.95 g/mol. Its IUPAC name is 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 159141284
• Molecular Formula: C39H49N9O4S
• Molecular Weight: 739.95 g/mol
• Exact Mass: 739.36
• IUPAC Name: 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• SMILES: C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3ccccc3O)nnc2N)CC1)C(C)C
• InChI: InChI=1S/C39H49N9O4S/c1-23(2)36(43-35(51)21-46-14-16-47(17-15-46)33-19-31(44-45-38(33)40)30-8-6-7-9-34(30)50)39(52)48-20-29(49)18-32(48)25(4)42-24(3)27-10-12-28(13-11-27)37-26(5)41-22-53-37/h6-13,19,22-24,29,32,36,42,49-50H,4,14-18,20-21H2,1-3,5H3,(H2,40,45)(H,43,51)/t24-,29+,32-,36-/m0/s1
• InChIKey: KICVROQQUNITET-QKCHAXMOSA-N
• XLogP: 3.95
• TPSA: 173.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.95
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 159141284) is 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3ccccc3O)nnc2N)CC1)C(C)C.

What is the InChIKey of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The InChIKey is KICVROQQUNITET-QKCHAXMOSA-N. The full InChI is InChI=1S/C39H49N9O4S/c1-23(2)36(43-35(51)21-46-14-16-47(17-15-46)33-19-31(44-45-38(33)40)30-8-6-7-9-34(30)50)39(52)48-20-29(49)18-32(48)25(4)42-24(3)27-10-12-28(13-11-27)37-26(5)41-22-53-37/h6-13,19,22-24,29,32,36,42,49-50H,4,14-18,20-21H2,1-3,5H3,(H2,40,45)(H,43,51)/t24-,29+,32-,36-/m0/s1.

What are the key properties of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 739.95 g/mol, XLogP of 3.95, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 159141284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).