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

C25H27F3N6O2 — CID 139410044

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

1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol (PubChem CID 139410044) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
• PubChem CID: 139410044
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(F)c(N5CCC(O)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C25H27F3N6O2/c1-14(2)34-7-8-36-24-18(27)9-15(10-20(24)34)23-19(28)12-30-25(32-23)31-22-11-17(26)21(13-29-22)33-5-3-16(35)4-6-33/h9-14,16,35H,3-8H2,1-2H3,(H,29,30,31,32)
• InChIKey: WPGHMBHDXYQFMY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol (CID 139410044) is 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol.

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

The canonical SMILES for 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(F)c(N5CCC(O)CC5)cn4)ncc3F)cc21.

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

The InChIKey is WPGHMBHDXYQFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-14(2)34-7-8-36-24-18(27)9-15(10-20(24)34)23-19(28)12-30-25(32-23)31-22-11-17(26)21(13-29-22)33-5-3-16(35)4-6-33/h9-14,16,35H,3-8H2,1-2H3,(H,29,30,31,32).

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

1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol has a molecular weight of 500.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 139410044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).