8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid

C26H25F9N6O3 — CID 87869302

About 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid

8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 87869302) has the molecular formula C26H25F9N6O3 and a molecular weight of 640.51 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 87869302
• Molecular Formula: C26H25F9N6O3
• Molecular Weight: 640.51 g/mol
• Exact Mass: 640.18
• IUPAC Name: 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: COCCC1Cc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N)c2CCN1c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24F6N6O.C2HF3O2/c1-37-12-9-16-13-19-17(8-11-36(16)21-18(24(28,29)30)3-2-10-32-21)20(31)35-22(34-19)33-15-6-4-14(5-7-15)23(25,26)27;3-2(4,5)1(6)7/h2-7,10,16H,8-9,11-13H2,1H3,(H3,31,33,34,35);(H,6,7)
• InChIKey: LBJIYFSVVSGPPA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 87869302) is 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid is COCCC1Cc2nc(Nc3ccc(C(F)(F)F)cc3)nc(N)c2CCN1c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is LBJIYFSVVSGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N6O.C2HF3O2/c1-37-12-9-16-13-19-17(8-11-36(16)21-18(24(28,29)30)3-2-10-32-21)20(31)35-22(34-19)33-15-6-4-14(5-7-15)23(25,26)27;3-2(4,5)1(6)7/h2-7,10,16H,8-9,11-13H2,1H3,(H3,31,33,34,35);(H,6,7).

What are the key properties of 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?

8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 640.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87869302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).