[2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate

C37H38F2N6O7S — CID 175518851

About [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate

[2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate (PubChem CID 175518851) has the molecular formula C37H38F2N6O7S and a molecular weight of 748.81 g/mol. Its IUPAC name is [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate.

Molecular Properties

• Compound Name: [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate
• PubChem CID: 175518851
• Molecular Formula: C37H38F2N6O7S
• Molecular Weight: 748.81 g/mol
• Exact Mass: 748.25
• IUPAC Name: [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate
• SMILES: COc1ncc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C37H38F2N6O7S/c1-23-27-17-24(25-18-30(36(50-2)41-21-25)45-53(48,49)33-15-14-26(38)20-28(33)39)19-32(35(27)43-22-42-23)51-16-10-6-4-3-5-7-13-34(46)44-29-11-8-9-12-31(29)52-37(40)47/h8-9,11-12,14-15,17-22,45H,3-7,10,13,16H2,1-2H3,(H2,40,47)(H,44,46)
• InChIKey: TZSOXDMQYZVTKH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 184.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate?

The IUPAC name of [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate (CID 175518851) is [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate.

What is the SMILES notation for [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate?

The canonical SMILES for [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate is COc1ncc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3OC(N)=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate?

The InChIKey is TZSOXDMQYZVTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N6O7S/c1-23-27-17-24(25-18-30(36(50-2)41-21-25)45-53(48,49)33-15-14-26(38)20-28(33)39)19-32(35(27)43-22-42-23)51-16-10-6-4-3-5-7-13-34(46)44-29-11-8-9-12-31(29)52-37(40)47/h8-9,11-12,14-15,17-22,45H,3-7,10,13,16H2,1-2H3,(H2,40,47)(H,44,46).

What are the key properties of [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate?

[2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate has a molecular weight of 748.81 g/mol, XLogP of 7.29, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxynonanoylamino]phenyl] carbamate is sourced from PubChem (CID 175518851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).