1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C28H32F3N5O3 — CID 170146685

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 170146685) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• PubChem CID: 170146685
• Molecular Formula: C28H32F3N5O3
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• SMILES: COCCOc1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2cc1-c1cnn(C)c1
• InChI: InChI=1S/C28H32F3N5O3/c1-16(19-8-7-9-22(25(19)29)28(30,31)27(3,4)37)33-26-21-13-24(39-11-10-38-6)20(18-14-32-36(5)15-18)12-23(21)34-17(2)35-26/h7-9,12-16,37H,10-11H2,1-6H3,(H,33,34,35)/t16-/m1/s1
• InChIKey: RTRRFDHVUIMTGJ-MRXNPFEDSA-N
• XLogP: 5.54
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 170146685) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is COCCOc1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2cc1-c1cnn(C)c1.

What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The InChIKey is RTRRFDHVUIMTGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-16(19-8-7-9-22(25(19)29)28(30,31)27(3,4)37)33-26-21-13-24(39-11-10-38-6)20(18-14-32-36(5)15-18)12-23(21)34-17(2)35-26/h7-9,12-16,37H,10-11H2,1-6H3,(H,33,34,35)/t16-/m1/s1.

What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 543.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 170146685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).