2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide

C28H34F3N7O2S — CID 24782137

About 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide

2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide (PubChem CID 24782137) has the molecular formula C28H34F3N7O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide
• PubChem CID: 24782137
• Molecular Formula: C28H34F3N7O2S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.24
• IUPAC Name: 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide
• SMILES: CC(C)NS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
• InChI: InChI=1S/C28H34F3N7O2S/c1-19(2)36-41(39,40)24-7-6-14-32-26(24)37-17-12-22-23(13-18-37)34-27(38-15-4-3-5-16-38)35-25(22)33-21-10-8-20(9-11-21)28(29,30)31/h6-11,14,19,36H,3-5,12-13,15-18H2,1-2H3,(H,33,34,35)
• InChIKey: VXBXFGLJWHFFOI-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide?

The IUPAC name of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide (CID 24782137) is 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide.

What is the SMILES notation for 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide?

The canonical SMILES for 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide is CC(C)NS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1.

What is the InChIKey of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide?

The InChIKey is VXBXFGLJWHFFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O2S/c1-19(2)36-41(39,40)24-7-6-14-32-26(24)37-17-12-22-23(13-18-37)34-27(38-15-4-3-5-16-38)35-25(22)33-21-10-8-20(9-11-21)28(29,30)31/h6-11,14,19,36H,3-5,12-13,15-18H2,1-2H3,(H,33,34,35).

What are the key properties of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide?

2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide has a molecular weight of 589.69 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N-propan-2-ylpyridine-3-sulfonamide is sourced from PubChem (CID 24782137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).