N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide

C36H40N8O4S — CID 138650006

About N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide

N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide (PubChem CID 138650006) has the molecular formula C36H40N8O4S and a molecular weight of 680.84 g/mol. Its IUPAC name is N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide.

Molecular Properties

• Compound Name: N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide
• PubChem CID: 138650006
• Molecular Formula: C36H40N8O4S
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.29
• IUPAC Name: N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide
• SMILES: Cc1sc2c(c1/C=N\N(C=O)c1nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)CC5C)cn4)c(=O)n(C)c3)c1C=O)CCCC2
• InChI: InChI=1S/C36H40N8O4S/c1-23-17-42(27-20-48-21-27)12-13-43(23)26-8-9-34(38-15-26)40-32-14-25(18-41(3)36(32)47)28-10-11-37-35(31(28)19-45)44(22-46)39-16-30-24(2)49-33-7-5-4-6-29(30)33/h8-11,14-16,18-19,22-23,27H,4-7,12-13,17,20-21H2,1-3H3,(H,38,40)/b39-16-
• InChIKey: GOQXQPRDQHSQKK-RIDPHKLGSA-N
• XLogP: 4.55
• TPSA: 125.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide?

The IUPAC name of N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide (CID 138650006) is N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide.

What is the SMILES notation for N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide?

The canonical SMILES for N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide is Cc1sc2c(c1/C=N\N(C=O)c1nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)CC5C)cn4)c(=O)n(C)c3)c1C=O)CCCC2.

What is the InChIKey of N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide?

The InChIKey is GOQXQPRDQHSQKK-RIDPHKLGSA-N. The full InChI is InChI=1S/C36H40N8O4S/c1-23-17-42(27-20-48-21-27)12-13-43(23)26-8-9-34(38-15-26)40-32-14-25(18-41(3)36(32)47)28-10-11-37-35(31(28)19-45)44(22-46)39-16-30-24(2)49-33-7-5-4-6-29(30)33/h8-11,14-16,18-19,22-23,27H,4-7,12-13,17,20-21H2,1-3H3,(H,38,40)/b39-16-.

What are the key properties of N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide?

N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide has a molecular weight of 680.84 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-formyl-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-N-[(Z)-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylideneamino]formamide is sourced from PubChem (CID 138650006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).