2-bromo-1-[4-[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-1-yl]ethanone

C27H29BrF2N6O2 — CID 170777652

About 2-bromo-1-[4-[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-1-yl]ethanone

2-bromo-1-[4-[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-1-yl]ethanone (PubChem CID 170777652) has the molecular formula C27H29BrF2N6O2 and a molecular weight of 587.47 g/mol. Its IUPAC name is 2-bromo-1-[4-[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-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[4-[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-1-yl]ethanone
• PubChem CID: 170777652
• Molecular Formula: C27H29BrF2N6O2
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.15
• IUPAC Name: 2-bromo-1-[4-[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-1-yl]ethanone
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CBr)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C27H29BrF2N6O2/c1-16(2)36-9-10-38-26-20(29)11-19(12-22(26)36)25-21(30)15-32-27(34-25)33-23-4-3-18(14-31-23)17-5-7-35(8-6-17)24(37)13-28/h3-4,11-12,14-17H,5-10,13H2,1-2H3,(H,31,32,33,34)
• InChIKey: ZCSIKZHXMQRQSM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[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-1-yl]ethanone?

The IUPAC name of 2-bromo-1-[4-[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-1-yl]ethanone (CID 170777652) is 2-bromo-1-[4-[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-1-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[4-[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-1-yl]ethanone?

The canonical SMILES for 2-bromo-1-[4-[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-1-yl]ethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CBr)CC5)cn4)ncc3F)cc21.

What is the InChIKey of 2-bromo-1-[4-[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-1-yl]ethanone?

The InChIKey is ZCSIKZHXMQRQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrF2N6O2/c1-16(2)36-9-10-38-26-20(29)11-19(12-22(26)36)25-21(30)15-32-27(34-25)33-23-4-3-18(14-31-23)17-5-7-35(8-6-17)24(37)13-28/h3-4,11-12,14-17H,5-10,13H2,1-2H3,(H,31,32,33,34).

What are the key properties of 2-bromo-1-[4-[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-1-yl]ethanone?

2-bromo-1-[4-[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-1-yl]ethanone has a molecular weight of 587.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-[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-1-yl]ethanone is sourced from PubChem (CID 170777652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).