2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C28H27F6N5O — CID 142908874

About 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 142908874) has the molecular formula C28H27F6N5O and a molecular weight of 563.55 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• PubChem CID: 142908874
• Molecular Formula: C28H27F6N5O
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.21
• IUPAC Name: 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• SMILES: C[C@@H]1CN(Cc2nc(NC3=CC=C(C(F)(F)F)CC3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
• InChI: InChI=1S/C28H27F6N5O/c1-16-13-39(14-17(2)40-16)15-24-37-23-12-18(25-22(28(32,33)34)4-3-11-35-25)5-10-21(23)26(38-24)36-20-8-6-19(7-9-20)27(29,30)31/h3-6,8,10-12,16-17H,7,9,13-15H2,1-2H3,(H,36,37,38)/t16-,17+
• InChIKey: AKQFUENOJYVCDO-CALCHBBNSA-N
• XLogP: 6.90
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 142908874) is 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is C[C@@H]1CN(Cc2nc(NC3=CC=C(C(F)(F)F)CC3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1.

What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The InChIKey is AKQFUENOJYVCDO-CALCHBBNSA-N. The full InChI is InChI=1S/C28H27F6N5O/c1-16-13-39(14-17(2)40-16)15-24-37-23-12-18(25-22(28(32,33)34)4-3-11-35-25)5-10-21(23)26(38-24)36-20-8-6-19(7-9-20)27(29,30)31/h3-6,8,10-12,16-17H,7,9,13-15H2,1-2H3,(H,36,37,38)/t16-,17+.

What are the key properties of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 563.55 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 142908874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).