3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol

C31H33FN6O2 — CID 90991816

About 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol

3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol (PubChem CID 90991816) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol
• PubChem CID: 90991816
• Molecular Formula: C31H33FN6O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol
• SMILES: Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2C(C)C)n1
• InChI: InChI=1S/C31H33FN6O2/c1-20(2)29-19-40-14-13-38(29)30-28(32)18-33-31(36-30)37-34-17-24-9-12-26(15-21(24)3)35-25-10-7-22(8-11-25)23-5-4-6-27(39)16-23/h4-12,15-16,18,20,29,35,39H,13-14,17,19H2,1-3H3/b37-34+
• InChIKey: BDLHVMPJGBXEND-NFSLGCCLSA-N
• XLogP: 7.19
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol?

The IUPAC name of 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol (CID 90991816) is 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol.

What is the SMILES notation for 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol?

The canonical SMILES for 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol is Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2C(C)C)n1.

What is the InChIKey of 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol?

The InChIKey is BDLHVMPJGBXEND-NFSLGCCLSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-20(2)29-19-40-14-13-38(29)30-28(32)18-33-31(36-30)37-34-17-24-9-12-26(15-21(24)3)35-25-10-7-22(8-11-25)23-5-4-6-27(39)16-23/h4-12,15-16,18,20,29,35,39H,13-14,17,19H2,1-3H3/b37-34+.

What are the key properties of 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol?

3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol has a molecular weight of 540.64 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol is sourced from PubChem (CID 90991816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).