7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C41H45N13O3S — CID 156836589

About 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 156836589) has the molecular formula C41H45N13O3S and a molecular weight of 799.97 g/mol. Its IUPAC name is 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 156836589
• Molecular Formula: C41H45N13O3S
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.35
• IUPAC Name: 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)s1
• InChI: InChI=1S/C41H45N13O3S/c1-25(2)45-30-20-31(32-8-7-28-19-27(21-42)22-44-54(28)32)43-23-29(30)39-47-48-40(58-39)52-17-15-50(16-18-52)24-26-11-13-51(14-12-26)33-5-4-6-34-37(33)49(3)41(57)53(34)35-9-10-36(55)46-38(35)56/h4-8,19-20,22-23,25-26,35H,9-18,24H2,1-3H3,(H,43,45)(H,46,55,56)
• InChIKey: SWMPTZFMZXWOOV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 174.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 156836589) is 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)s1.

What is the InChIKey of 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is SWMPTZFMZXWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N13O3S/c1-25(2)45-30-20-31(32-8-7-28-19-27(21-42)22-44-54(28)32)43-23-29(30)39-47-48-40(58-39)52-17-15-50(16-18-52)24-26-11-13-51(14-12-26)33-5-4-6-34-37(33)49(3)41(57)53(34)35-9-10-36(55)46-38(35)56/h4-8,19-20,22-23,25-26,35H,9-18,24H2,1-3H3,(H,43,45)(H,46,55,56).

What are the key properties of 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 799.97 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 156836589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).