1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide

C29H33F3N6O2 — CID 139409813

About 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide

1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide (PubChem CID 139409813) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 139409813
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide
• SMILES: CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(C(N)=O)CC5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C29H33F3N6O2/c1-3-17(2)38-10-11-40-27-23(31)12-20(13-25(27)38)26-24(32)15-34-29(36-26)35-21-5-4-19(22(30)14-21)16-37-8-6-18(7-9-37)28(33)39/h4-5,12-15,17-18H,3,6-11,16H2,1-2H3,(H2,33,39)(H,34,35,36)
• InChIKey: RVWRYJFPYAKELJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide (CID 139409813) is 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide is CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(C(N)=O)CC5)c(F)c4)ncc3F)cc21.

What is the InChIKey of 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide?

The InChIKey is RVWRYJFPYAKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-3-17(2)38-10-11-40-27-23(31)12-20(13-25(27)38)26-24(32)15-34-29(36-26)35-21-5-4-19(22(30)14-21)16-37-8-6-18(7-9-37)28(33)39/h4-5,12-15,17-18H,3,6-11,16H2,1-2H3,(H2,33,39)(H,34,35,36).

What are the key properties of 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide?

1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 139409813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).