4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid

C31H37BrF2N4O5 — CID 170309775

About 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid

4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid (PubChem CID 170309775) has the molecular formula C31H37BrF2N4O5 and a molecular weight of 663.56 g/mol. Its IUPAC name is 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
• PubChem CID: 170309775
• Molecular Formula: C31H37BrF2N4O5
• Molecular Weight: 663.56 g/mol
• Exact Mass: 662.19
• IUPAC Name: 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
• SMILES: CC(Nc1ncnc2c(OCCCCCC3OCCO3)cc(Br)cc12)c1cccc(C(F)(F)C2CCN(C(=O)O)CC2)c1
• InChI: InChI=1S/C31H37BrF2N4O5/c1-20(21-6-5-7-23(16-21)31(33,34)22-9-11-38(12-10-22)30(39)40)37-29-25-17-24(32)18-26(28(25)35-19-36-29)41-13-4-2-3-8-27-42-14-15-43-27/h5-7,16-20,22,27H,2-4,8-15H2,1H3,(H,39,40)(H,35,36,37)
• InChIKey: UQGOIGIXZGAGHN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid (CID 170309775) is 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid is CC(Nc1ncnc2c(OCCCCCC3OCCO3)cc(Br)cc12)c1cccc(C(F)(F)C2CCN(C(=O)O)CC2)c1.

What is the InChIKey of 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The InChIKey is UQGOIGIXZGAGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrF2N4O5/c1-20(21-6-5-7-23(16-21)31(33,34)22-9-11-38(12-10-22)30(39)40)37-29-25-17-24(32)18-26(28(25)35-19-36-29)41-13-4-2-3-8-27-42-14-15-43-27/h5-7,16-20,22,27H,2-4,8-15H2,1H3,(H,39,40)(H,35,36,37).

What are the key properties of 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 663.56 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).