3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol

C28H28FN7O2 — CID 91580341

About 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 91580341) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 91580341
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: CCC1COCCN1c1nc(/N=N/Cc2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F
• InChI: InChI=1S/C28H28FN7O2/c1-2-24-18-38-13-12-36(24)27-26(29)17-31-28(34-27)35-32-16-22-10-11-23(15-30-22)33-21-8-6-19(7-9-21)20-4-3-5-25(37)14-20/h3-11,14-15,17,24,33,37H,2,12-13,16,18H2,1H3/b35-32+
• InChIKey: YAFPWWJOMWXUBW-LVYIWIAJSA-N
• XLogP: 6.03
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 91580341) is 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

What is the SMILES notation for 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is CCC1COCCN1c1nc(/N=N/Cc2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F.

What is the InChIKey of 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

The InChIKey is YAFPWWJOMWXUBW-LVYIWIAJSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-2-24-18-38-13-12-36(24)27-26(29)17-31-28(34-27)35-32-16-22-10-11-23(15-30-22)33-21-8-6-19(7-9-21)20-4-3-5-25(37)14-20/h3-11,14-15,17,24,33,37H,2,12-13,16,18H2,1H3/b35-32+.

What are the key properties of 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 513.58 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 91580341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).