2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide

C49H48ClF2N11O5 — CID 174083860

About 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide

2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide (PubChem CID 174083860) has the molecular formula C49H48ClF2N11O5 and a molecular weight of 944.44 g/mol. Its IUPAC name is 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
• PubChem CID: 174083860
• Molecular Formula: C49H48ClF2N11O5
• Molecular Weight: 944.44 g/mol
• Exact Mass: 943.35
• IUPAC Name: 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
• SMILES: NN=C(/C=N/CCCCOCCCCNCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
• InChI: InChI=1S/C49H48ClF2N11O5/c50-32-10-14-36-37(23-32)46(44-38(51)6-5-7-39(44)52)56-24-31-25-57-49(61-45(31)36)59-33-11-8-29(9-12-33)40(62-53)26-54-18-1-3-20-68-21-4-2-19-55-27-43(65)58-34-13-15-35-30(22-34)28-63(48(35)67)41-16-17-42(64)60-47(41)66/h5-15,22-23,25-26,41,55H,1-4,16-21,24,27-28,53H2,(H,58,65)(H,57,59,61)(H,60,64,66)/b54-26+,62-40?
• InChIKey: LBQIMEWTYZTYBR-ZEDKKHAFSA-N
• XLogP: 6.47
• TPSA: 217.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.44
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

The IUPAC name of 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide (CID 174083860) is 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

The canonical SMILES for 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide is NN=C(/C=N/CCCCOCCCCNCC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1.

What is the InChIKey of 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

The InChIKey is LBQIMEWTYZTYBR-ZEDKKHAFSA-N. The full InChI is InChI=1S/C49H48ClF2N11O5/c50-32-10-14-36-37(23-32)46(44-38(51)6-5-7-39(44)52)56-24-31-25-57-49(61-45(31)36)59-33-11-8-29(9-12-33)40(62-53)26-54-18-1-3-20-68-21-4-2-19-55-27-43(65)58-34-13-15-35-30(22-34)28-63(48(35)67)41-16-17-42(64)60-47(41)66/h5-15,22-23,25-26,41,55H,1-4,16-21,24,27-28,53H2,(H,58,65)(H,57,59,61)(H,60,64,66)/b54-26+,62-40?.

What are the key properties of 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide?

2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide has a molecular weight of 944.44 g/mol, XLogP of 6.47, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-hydrazinylideneethylidene]amino]butoxy]butylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide is sourced from PubChem (CID 174083860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).