4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide

C32H26ClFN6O — CID 70823552

About 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide

4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 70823552) has the molecular formula C32H26ClFN6O and a molecular weight of 565.05 g/mol. Its IUPAC name is 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide
• PubChem CID: 70823552
• Molecular Formula: C32H26ClFN6O
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide
• SMILES: O=C(NCCc1ccncc1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(C2=CC=CCC2F)=NC3)cc1
• InChI: InChI=1S/C32H26ClFN6O/c33-23-7-10-25-27(17-23)30(26-3-1-2-4-28(26)34)37-18-22-19-38-32(40-29(22)25)39-24-8-5-21(6-9-24)31(41)36-16-13-20-11-14-35-15-12-20/h1-3,5-12,14-15,17,19,28H,4,13,16,18H2,(H,36,41)(H,38,39,40)
• InChIKey: HGNCDDPRBFFBNX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 92.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide?

The IUPAC name of 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide (CID 70823552) is 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide?

The canonical SMILES for 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide is O=C(NCCc1ccncc1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(C2=CC=CCC2F)=NC3)cc1.

What is the InChIKey of 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide?

The InChIKey is HGNCDDPRBFFBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN6O/c33-23-7-10-25-27(17-23)30(26-3-1-2-4-28(26)34)37-18-22-19-38-32(40-29(22)25)39-24-8-5-21(6-9-24)31(41)36-16-13-20-11-14-35-15-12-20/h1-3,5-12,14-15,17,19,28H,4,13,16,18H2,(H,36,41)(H,38,39,40).

What are the key properties of 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide?

4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 565.05 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 70823552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).