1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C29H36F3N3O4 — CID 170146052

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 170146052) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• PubChem CID: 170146052
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OCC1(C(C)OC)CC1
• InChI: InChI=1S/C29H36F3N3O4/c1-16(19-9-8-10-21(25(19)30)29(31,32)27(4,5)36)33-26-20-13-24(39-15-28(11-12-28)17(2)37-6)23(38-7)14-22(20)34-18(3)35-26/h8-10,13-14,16-17,36H,11-12,15H2,1-7H3,(H,33,34,35)/t16-,17?/m1/s1
• InChIKey: VCOFNOAJOAPKCE-TZHYSIJRSA-N
• XLogP: 6.32
• TPSA: 85.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 170146052) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OCC1(C(C)OC)CC1.

What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The InChIKey is VCOFNOAJOAPKCE-TZHYSIJRSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-16(19-9-8-10-21(25(19)30)29(31,32)27(4,5)36)33-26-20-13-24(39-15-28(11-12-28)17(2)37-6)23(38-7)14-22(20)34-18(3)35-26/h8-10,13-14,16-17,36H,11-12,15H2,1-7H3,(H,33,34,35)/t16-,17?/m1/s1.

What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 547.62 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 170146052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).