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

C25H24F4N6O3 — CID 68951109

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

2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid (PubChem CID 68951109) has the molecular formula C25H24F4N6O3 and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
• PubChem CID: 68951109
• Molecular Formula: C25H24F4N6O3
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1F
• InChI: InChI=1S/C25H24F4N6O3/c26-19-14-15(3-4-16(19)23(36)37)31-21-17-5-8-34(22-18(25(27,28)29)2-1-7-30-22)9-6-20(17)32-24(33-21)35-10-12-38-13-11-35/h1-4,7,14H,5-6,8-13H2,(H,36,37)(H,31,32,33)
• InChIKey: MHTAGACZDMWKNM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid (CID 68951109) is 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid.

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

The canonical SMILES for 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1F.

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

The InChIKey is MHTAGACZDMWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O3/c26-19-14-15(3-4-16(19)23(36)37)31-21-17-5-8-34(22-18(25(27,28)29)2-1-7-30-22)9-6-20(17)32-24(33-21)35-10-12-38-13-11-35/h1-4,7,14H,5-6,8-13H2,(H,36,37)(H,31,32,33).

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

2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid has a molecular weight of 532.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid is sourced from PubChem (CID 68951109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).