2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid

C28H31F3N6O3 — CID 52945186

About 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid

2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid (PubChem CID 52945186) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
• PubChem CID: 52945186
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid
• SMILES: CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C28H31F3N6O3/c1-27(2,25(38)39)18-5-7-19(8-6-18)33-23-20-9-12-36(24-21(28(29,30)31)4-3-11-32-24)13-10-22(20)34-26(35-23)37-14-16-40-17-15-37/h3-8,11H,9-10,12-17H2,1-2H3,(H,38,39)(H,33,34,35)
• InChIKey: UVIIAVDBGUZZMG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid (CID 52945186) is 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?

The InChIKey is UVIIAVDBGUZZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-27(2,25(38)39)18-5-7-19(8-6-18)33-23-20-9-12-36(24-21(28(29,30)31)4-3-11-32-24)13-10-22(20)34-26(35-23)37-14-16-40-17-15-37/h3-8,11H,9-10,12-17H2,1-2H3,(H,38,39)(H,33,34,35).

What are the key properties of 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid?

2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 556.59 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 52945186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).