6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide

C55H65N13O4S2 — CID 167520844

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 167520844) has the molecular formula C55H65N13O4S2 and a molecular weight of 1036.35 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
• PubChem CID: 167520844
• Molecular Formula: C55H65N13O4S2
• Molecular Weight: 1036.35 g/mol
• Exact Mass: 1035.47
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
• SMILES: Cc1cc(N(C)c2ccc(-c3cnn(CC4(C)CC=C5CC5C4)c3C)c(C(=O)NSc3ccc(N4CCC(C(=O)NC(C(=O)N5CCCC5C(N)=O)C(C)(C)C)CC4)cc3)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C55H65N13O4S2/c1-32-27-45(62-63-49(32)61-53-58-41-11-8-9-13-43(41)73-53)65(7)44-19-18-39(40-30-57-68(33(40)2)31-55(6)23-20-35-28-36(35)29-55)46(59-44)51(71)64-74-38-16-14-37(15-17-38)66-25-21-34(22-26-66)50(70)60-47(54(3,4)5)52(72)67-24-10-12-42(67)48(56)69/h8-9,11,13-20,27,30,34,36,42,47H,10,12,21-26,28-29,31H2,1-7H3,(H2,56,69)(H,60,70)(H,64,71)(H,58,61,63)
• InChIKey: FOPXFVVJIKTDTR-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 209.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.35
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide (CID 167520844) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide is Cc1cc(N(C)c2ccc(-c3cnn(CC4(C)CC=C5CC5C4)c3C)c(C(=O)NSc3ccc(N4CCC(C(=O)NC(C(=O)N5CCCC5C(N)=O)C(C)(C)C)CC4)cc3)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide?

The InChIKey is FOPXFVVJIKTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N13O4S2/c1-32-27-45(62-63-49(32)61-53-58-41-11-8-9-13-43(41)73-53)65(7)44-19-18-39(40-30-57-68(33(40)2)31-55(6)23-20-35-28-36(35)29-55)46(59-44)51(71)64-74-38-16-14-37(15-17-38)66-25-21-34(22-26-66)50(70)60-47(54(3,4)5)52(72)67-24-10-12-42(67)48(56)69/h8-9,11,13-20,27,30,34,36,42,47H,10,12,21-26,28-29,31H2,1-7H3,(H2,56,69)(H,60,70)(H,64,71)(H,58,61,63).

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 1036.35 g/mol, XLogP of 8.88, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 167520844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).