4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide

C46H39ClF2N12O5 — CID 149404055

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide (PubChem CID 149404055) has the molecular formula C46H39ClF2N12O5 and a molecular weight of 913.35 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide
• PubChem CID: 149404055
• Molecular Formula: C46H39ClF2N12O5
• Molecular Weight: 913.35 g/mol
• Exact Mass: 912.28
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCNCCn4ncc(CNC(=O)c5ccc(Nc6ncc7c(n6)-c6ccc(Cl)cc6C(c6c(F)cccc6F)=NC7)cc5)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H39ClF2N12O5/c47-27-9-12-30-32(19-27)42(40-34(48)4-2-5-35(40)49)51-20-26-21-53-46(58-41(26)30)55-28-10-7-25(8-11-28)43(64)52-22-29-23-54-61(59-29)18-17-50-16-15-39(63)56-36-6-1-3-31-33(36)24-60(45(31)66)37-13-14-38(62)57-44(37)65/h1-12,19,21,23,37,50H,13-18,20,22,24H2,(H,52,64)(H,56,63)(H,53,55,58)(H,57,62,65)
• InChIKey: YPYDIZGUXFOBII-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 217.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.35
LogP ≤ 5	5.07
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide?

The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide (CID 149404055) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide.

What is the SMILES notation for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide?

The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide is O=C1CCC(N2Cc3c(NC(=O)CCNCCn4ncc(CNC(=O)c5ccc(Nc6ncc7c(n6)-c6ccc(Cl)cc6C(c6c(F)cccc6F)=NC7)cc5)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide?

The InChIKey is YPYDIZGUXFOBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39ClF2N12O5/c47-27-9-12-30-32(19-27)42(40-34(48)4-2-5-35(40)49)51-20-26-21-53-46(58-41(26)30)55-28-10-7-25(8-11-28)43(64)52-22-29-23-54-61(59-29)18-17-50-16-15-39(63)56-36-6-1-3-31-33(36)24-60(45(31)66)37-13-14-38(62)57-44(37)65/h1-12,19,21,23,37,50H,13-18,20,22,24H2,(H,52,64)(H,56,63)(H,53,55,58)(H,57,62,65).

What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide?

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide has a molecular weight of 913.35 g/mol, XLogP of 5.07, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[[2-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 149404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).