4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

C26H34F2N6O5S — CID 170319612

About 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 170319612) has the molecular formula C26H34F2N6O5S and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
• PubChem CID: 170319612
• Molecular Formula: C26H34F2N6O5S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.23
• IUPAC Name: 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(S(=O)(=O)C5CCN(C(=O)O)CC5)CC4)ncc3F)cc21
• InChI: InChI=1S/C26H34F2N6O5S/c1-16(2)34-11-12-39-24-20(27)13-17(14-22(24)34)23-21(28)15-29-25(31-23)30-18-3-9-33(10-4-18)40(37,38)19-5-7-32(8-6-19)26(35)36/h13-16,18-19H,3-12H2,1-2H3,(H,35,36)(H,29,30,31)
• InChIKey: SSVZUXMSTULTFJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 128.20 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	580.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (CID 170319612) is 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(S(=O)(=O)C5CCN(C(=O)O)CC5)CC4)ncc3F)cc21.

What is the InChIKey of 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

The InChIKey is SSVZUXMSTULTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O5S/c1-16(2)34-11-12-39-24-20(27)13-17(14-22(24)34)23-21(28)15-29-25(31-23)30-18-3-9-33(10-4-18)40(37,38)19-5-7-32(8-6-19)26(35)36/h13-16,18-19H,3-12H2,1-2H3,(H,35,36)(H,29,30,31).

What are the key properties of 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 580.66 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 170319612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).