2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

C22H20F3N5O — CID 46893127

About 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 46893127) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
• PubChem CID: 46893127
• Molecular Formula: C22H20F3N5O
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.16
• IUPAC Name: 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
• SMILES: CCOCc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C22H20F3N5O/c1-3-31-12-14-4-9-17-18(11-14)26-21(22(24,25)15-5-7-16(23)8-6-15)28-20(17)27-19-10-13(2)29-30-19/h4-11H,3,12H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: JCCOPWNQYVDVBP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 46893127) is 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is CCOCc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1.

What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

The InChIKey is JCCOPWNQYVDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-3-31-12-14-4-9-17-18(11-14)26-21(22(24,25)15-5-7-16(23)8-6-15)28-20(17)27-19-10-13(2)29-30-19/h4-11H,3,12H2,1-2H3,(H2,26,27,28,29,30).

What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 427.43 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 46893127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).