3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol

C31H25F2N5O — CID 154548601

About 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol

3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol (PubChem CID 154548601) has the molecular formula C31H25F2N5O and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol.

Molecular Properties

• Compound Name: 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol
• PubChem CID: 154548601
• Molecular Formula: C31H25F2N5O
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol
• SMILES: Oc1cccc(Nc2ncc3c(n2)-c2ccc(C#CCN4CCCC4)cc2C(c2c(F)cccc2F)=NC3)c1
• InChI: InChI=1S/C31H25F2N5O/c32-26-9-4-10-27(33)28(26)30-25-16-20(6-5-15-38-13-1-2-14-38)11-12-24(25)29-21(18-34-30)19-35-31(37-29)36-22-7-3-8-23(39)17-22/h3-4,7-12,16-17,19,39H,1-2,13-15,18H2,(H,35,36,37)
• InChIKey: ZPLOKPAQYHHAEB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 73.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol?

The IUPAC name of 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol (CID 154548601) is 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol.

What is the SMILES notation for 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol?

The canonical SMILES for 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol is Oc1cccc(Nc2ncc3c(n2)-c2ccc(C#CCN4CCCC4)cc2C(c2c(F)cccc2F)=NC3)c1.

What is the InChIKey of 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol?

The InChIKey is ZPLOKPAQYHHAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O/c32-26-9-4-10-27(33)28(26)30-25-16-20(6-5-15-38-13-1-2-14-38)11-12-24(25)29-21(18-34-30)19-35-31(37-29)36-22-7-3-8-23(39)17-22/h3-4,7-12,16-17,19,39H,1-2,13-15,18H2,(H,35,36,37).

What are the key properties of 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol?

3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol has a molecular weight of 521.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol is sourced from PubChem (CID 154548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).