3-[6-[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]hexoxy]phthalaldehyde

C39H44F2N6O4 — CID 169257587

About 3-[6-[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]hexoxy]phthalaldehyde

3-[6-[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]hexoxy]phthalaldehyde (PubChem CID 169257587) has the molecular formula C39H44F2N6O4 and a molecular weight of 698.82 g/mol. Its IUPAC name is 3-[6-[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]hexoxy]phthalaldehyde.

Molecular Properties

• Compound Name: 3-[6-[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]hexoxy]phthalaldehyde
• PubChem CID: 169257587
• Molecular Formula: C39H44F2N6O4
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.34
• IUPAC Name: 3-[6-[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]hexoxy]phthalaldehyde
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCOc6cccc(C=O)c6C=O)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C39H44F2N6O4/c1-26(2)47-17-19-51-38-32(40)20-30(21-34(38)47)37-33(41)23-43-39(45-37)44-36-11-10-28(22-42-36)27-12-15-46(16-13-27)14-5-3-4-6-18-50-35-9-7-8-29(24-48)31(35)25-49/h7-11,20-27H,3-6,12-19H2,1-2H3,(H,42,43,44,45)
• InChIKey: XPHYNIJERKLQBL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[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]hexoxy]phthalaldehyde?

The IUPAC name of 3-[6-[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]hexoxy]phthalaldehyde (CID 169257587) is 3-[6-[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]hexoxy]phthalaldehyde.

What is the SMILES notation for 3-[6-[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]hexoxy]phthalaldehyde?

The canonical SMILES for 3-[6-[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]hexoxy]phthalaldehyde is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCOc6cccc(C=O)c6C=O)CC5)cn4)ncc3F)cc21.

What is the InChIKey of 3-[6-[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]hexoxy]phthalaldehyde?

The InChIKey is XPHYNIJERKLQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N6O4/c1-26(2)47-17-19-51-38-32(40)20-30(21-34(38)47)37-33(41)23-43-39(45-37)44-36-11-10-28(22-42-36)27-12-15-46(16-13-27)14-5-3-4-6-18-50-35-9-7-8-29(24-48)31(35)25-49/h7-11,20-27H,3-6,12-19H2,1-2H3,(H,42,43,44,45).

What are the key properties of 3-[6-[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]hexoxy]phthalaldehyde?

3-[6-[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]hexoxy]phthalaldehyde has a molecular weight of 698.82 g/mol, XLogP of 7.61, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]hexoxy]phthalaldehyde is sourced from PubChem (CID 169257587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).