methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

C27H28F4N6O2 — CID 58972730

About methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (PubChem CID 58972730) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
• PubChem CID: 58972730
• Molecular Formula: C27H28F4N6O2
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.22
• IUPAC Name: methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1F
• InChI: InChI=1S/C27H28F4N6O2/c1-39-25(38)18-8-7-17(16-21(18)28)33-23-19-9-14-36(24-20(27(29,30)31)6-5-11-32-24)15-10-22(19)34-26(35-23)37-12-3-2-4-13-37/h5-8,11,16H,2-4,9-10,12-15H2,1H3,(H,33,34,35)
• InChIKey: LEQUDHBFPZDIRH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

The IUPAC name of methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (CID 58972730) is methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

What is the SMILES notation for methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

The canonical SMILES for methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1F.

What is the InChIKey of methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

The InChIKey is LEQUDHBFPZDIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-39-25(38)18-8-7-17(16-21(18)28)33-23-19-9-14-36(24-20(27(29,30)31)6-5-11-32-24)15-10-22(19)34-26(35-23)37-12-3-2-4-13-37/h5-8,11,16H,2-4,9-10,12-15H2,1H3,(H,33,34,35).

What are the key properties of methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?

methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate has a molecular weight of 544.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is sourced from PubChem (CID 58972730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).