4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide

C30H24ClF2N7O2 — CID 90460481

About 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide

4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide (PubChem CID 90460481) has the molecular formula C30H24ClF2N7O2 and a molecular weight of 588.02 g/mol. Its IUPAC name is 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide
• PubChem CID: 90460481
• Molecular Formula: C30H24ClF2N7O2
• Molecular Weight: 588.02 g/mol
• Exact Mass: 587.16
• IUPAC Name: 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide
• SMILES: NC(=O)C1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)CCN1
• InChI: InChI=1S/C30H24ClF2N7O2/c31-25-12-20(26-22(32)2-1-3-23(26)33)19-9-6-17-13-37-30(39-27(17)21(19)14-36-25)38-18-7-4-16(5-8-18)29(42)40-11-10-35-24(15-40)28(34)41/h1-5,7-9,12-14,24,35H,6,10-11,15H2,(H2,34,41)(H,37,38,39)
• InChIKey: JVFRVQIBPLSYTJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 125.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.02
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide?

The IUPAC name of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide (CID 90460481) is 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide.

What is the SMILES notation for 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide?

The canonical SMILES for 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide is NC(=O)C1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)CCN1.

What is the InChIKey of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide?

The InChIKey is JVFRVQIBPLSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2N7O2/c31-25-12-20(26-22(32)2-1-3-23(26)33)19-9-6-17-13-37-30(39-27(17)21(19)14-36-25)38-18-7-4-16(5-8-18)29(42)40-11-10-35-24(15-40)28(34)41/h1-5,7-9,12-14,24,35H,6,10-11,15H2,(H2,34,41)(H,37,38,39).

What are the key properties of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide?

4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide has a molecular weight of 588.02 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide is sourced from PubChem (CID 90460481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).