4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide

C39H38ClF2N7O4 — CID 166715069

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 166715069) has the molecular formula C39H38ClF2N7O4 and a molecular weight of 742.23 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide
• PubChem CID: 166715069
• Molecular Formula: C39H38ClF2N7O4
• Molecular Weight: 742.23 g/mol
• Exact Mass: 741.26
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide
• SMILES: CC(C)(C)C(NC(=O)CCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)C(=O)N1CCCC1C=O
• InChI: InChI=1S/C39H38ClF2N7O4/c1-39(2,3)35(37(53)49-17-5-6-26(49)21-50)47-31(51)15-16-43-36(52)22-9-12-25(13-10-22)46-38-45-20-23-19-44-34(32-29(41)7-4-8-30(32)42)28-18-24(40)11-14-27(28)33(23)48-38/h4,7-14,18,20-21,26,35H,5-6,15-17,19H2,1-3H3,(H,43,52)(H,47,51)(H,45,46,48)
• InChIKey: CXIIPAVVDKEDCG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 145.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.23
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide?

The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide (CID 166715069) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]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-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide is CC(C)(C)C(NC(=O)CCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)C(=O)N1CCCC1C=O.

What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide?

The InChIKey is CXIIPAVVDKEDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClF2N7O4/c1-39(2,3)35(37(53)49-17-5-6-26(49)21-50)47-31(51)15-16-43-36(52)22-9-12-25(13-10-22)46-38-45-20-23-19-44-34(32-29(41)7-4-8-30(32)42)28-18-24(40)11-14-27(28)33(23)48-38/h4,7-14,18,20-21,26,35H,5-6,15-17,19H2,1-3H3,(H,43,52)(H,47,51)(H,45,46,48).

What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide?

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 742.23 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 166715069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).