6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide

C68H84N12O10S2 — CID 176766616

About 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide

6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide (PubChem CID 176766616) has the molecular formula C68H84N12O10S2 and a molecular weight of 1293.63 g/mol. Its IUPAC name is 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
• PubChem CID: 176766616
• Molecular Formula: C68H84N12O10S2
• Molecular Weight: 1293.63 g/mol
• Exact Mass: 1292.59
• IUPAC Name: 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCS(=O)(=O)NC(=O)c2nc(C(=O)c3cc(C)c(Nc4nc5ccccc5s4)nn3)ccc2-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCOCC3)(C5)C4)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C68H84N12O10S2/c1-9-45-18-20-46(21-19-45)33-69-60(84)53-32-47(81)35-79(53)62(86)58(64(4,5)6)73-55(82)17-11-10-14-30-92(87,88)77-61(85)56-48(22-23-51(71-56)57(83)52-31-43(2)59(76-75-52)74-63-72-50-15-12-13-16-54(50)91-63)49-34-70-80(44(49)3)42-67-37-65(7)36-66(8,38-67)40-68(39-65,41-67)90-29-26-78-24-27-89-28-25-78/h1,12-13,15-16,18-23,31,34,47,53,58,81H,10-11,14,17,24-30,32-33,35-42H2,2-8H3,(H,69,84)(H,73,82)(H,77,85)(H,72,74,76)/t47-,53-,58+,65?,66?,67?,68?/m0/s1
• InChIKey: GOMJUWJMSGDEPN-OOXCFRQUSA-N
• XLogP: 7.81
• TPSA: 282.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.63
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The IUPAC name of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide (CID 176766616) is 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCS(=O)(=O)NC(=O)c2nc(C(=O)c3cc(C)c(Nc4nc5ccccc5s4)nn3)ccc2-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCOCC3)(C5)C4)c2C)C(C)(C)C)cc1.

What is the InChIKey of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The InChIKey is GOMJUWJMSGDEPN-OOXCFRQUSA-N. The full InChI is InChI=1S/C68H84N12O10S2/c1-9-45-18-20-46(21-19-45)33-69-60(84)53-32-47(81)35-79(53)62(86)58(64(4,5)6)73-55(82)17-11-10-14-30-92(87,88)77-61(85)56-48(22-23-51(71-56)57(83)52-31-43(2)59(76-75-52)74-63-72-50-15-12-13-16-54(50)91-63)49-34-70-80(44(49)3)42-67-37-65(7)36-66(8,38-67)40-68(39-65,41-67)90-29-26-78-24-27-89-28-25-78/h1,12-13,15-16,18-23,31,34,47,53,58,81H,10-11,14,17,24-30,32-33,35-42H2,2-8H3,(H,69,84)(H,73,82)(H,77,85)(H,72,74,76)/t47-,53-,58+,65?,66?,67?,68?/m0/s1.

What are the key properties of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide has a molecular weight of 1293.63 g/mol, XLogP of 7.81, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4S)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176766616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).