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

C25H25F3N6O3 — CID 68948272

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

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 68948272) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 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: 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: 68948272
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: 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)cc1
• InChI: InChI=1S/C25H25F3N6O3/c26-25(27,28)19-2-1-9-29-22(19)33-10-7-18-20(8-11-33)31-24(34-12-14-37-15-13-34)32-21(18)30-17-5-3-16(4-6-17)23(35)36/h1-6,9H,7-8,10-15H2,(H,35,36)(H,30,31,32)
• InChIKey: XMOONQRALKFUCK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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 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 68948272) is 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 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 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)cc1.

What is the InChIKey of 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 XMOONQRALKFUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)19-2-1-9-29-22(19)33-10-7-18-20(8-11-33)31-24(34-12-14-37-15-13-34)32-21(18)30-17-5-3-16(4-6-17)23(35)36/h1-6,9H,7-8,10-15H2,(H,35,36)(H,30,31,32).

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

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 514.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 68948272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).