2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C34H35ClN10O5 — CID 177008028

About 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 177008028) has the molecular formula C34H35ClN10O5 and a molecular weight of 699.17 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 177008028
• Molecular Formula: C34H35ClN10O5
• Molecular Weight: 699.17 g/mol
• Exact Mass: 698.25
• IUPAC Name: 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(NC4CCN(c5ccc6c(c5)ncn6C5CCC(=O)NC5=O)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C34H35ClN10O5/c1-36-30(47)17-50-28-14-19-13-21(3-5-25(19)43(2)33(28)49)39-31-23(35)16-37-34(42-31)40-20-9-11-44(12-10-20)22-4-6-26-24(15-22)38-18-45(26)27-7-8-29(46)41-32(27)48/h3-6,13-16,18,20,27H,7-12,17H2,1-2H3,(H,36,47)(H,41,46,48)(H2,37,39,40,42)
• InChIKey: UORGGZLKPPBIRK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 177.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.17
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 177008028) is 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(NC4CCN(c5ccc6c(c5)ncn6C5CCC(=O)NC5=O)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is UORGGZLKPPBIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN10O5/c1-36-30(47)17-50-28-14-19-13-21(3-5-25(19)43(2)33(28)49)39-31-23(35)16-37-34(42-31)40-20-9-11-44(12-10-20)22-4-6-26-24(15-22)38-18-45(26)27-7-8-29(46)41-32(27)48/h3-6,13-16,18,20,27H,7-12,17H2,1-2H3,(H,36,47)(H,41,46,48)(H2,37,39,40,42).

What are the key properties of 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 699.17 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[[1-[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 177008028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).