1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C₆₀H₈₄N₁₂O₆S — CID 168903827

About 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168903827) has the molecular formula C₆₀H₈₄N₁₂O₆S and a molecular weight of 1101.48 g/mol. Its IUPAC name is 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168903827
• Molecular Formula: C₆₀H₈₄N₁₂O₆S
• Molecular Weight: 1101.48 g/mol
• Exact Mass: 1100.64
• IUPAC Name: 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(O)CC4)CC3)no2)C(C)C)cc1.Nc1nnc(-c2ccccc2O)cc1N1CCC(O)(CN2CCN(C3CCC3)CC2)CC1
• InChI: InChI=1S/C36H50N6O4S.C24H34N6O2/c1-23(2)33(31-20-32(39-46-31)41-18-11-26(12-19-41)21-40-16-13-29(43)14-17-40)36(45)42-15-5-6-30(42)35(44)38-24(3)27-7-9-28(10-8-27)34-25(4)37-22-47-34;25-23-21(16-20(26-27-23)19-6-1-2-7-22(19)31)30-10-8-24(32,9-11-30)17-28-12-14-29(15-13-28)18-4-3-5-18/h7-10,20,22-24,26,29-30,33,43H,5-6,11-19,21H2,1-4H3,(H,38,44);1-2,6-7,16,18,31-32H,3-5,8-15,17H2,(H2,25,27)
• InChIKey: DSZFYMINBDPJJG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 217.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.48
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168903827) is 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(O)CC4)CC3)no2)C(C)C)cc1.Nc1nnc(-c2ccccc2O)cc1N1CCC(O)(CN2CCN(C3CCC3)CC2)CC1.

What is the InChIKey of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DSZFYMINBDPJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O4S.C24H34N6O2/c1-23(2)33(31-20-32(39-46-31)41-18-11-26(12-19-41)21-40-16-13-29(43)14-17-40)36(45)42-15-5-6-30(42)35(44)38-24(3)27-7-9-28(10-8-27)34-25(4)37-22-47-34;25-23-21(16-20(26-27-23)19-6-1-2-7-22(19)31)30-10-8-24(32,9-11-30)17-28-12-14-29(15-13-28)18-4-3-5-18/h7-10,20,22-24,26,29-30,33,43H,5-6,11-19,21H2,1-4H3,(H,38,44);1-2,6-7,16,18,31-32H,3-5,8-15,17H2,(H2,25,27).

What are the key properties of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1101.48 g/mol, XLogP of 7.32, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-[(4-cyclobutylpiperazin-1-yl)methyl]piperidin-4-ol;1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168903827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168903827 — identifiers, structure, computed properties (public domain)

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