[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C28H31FN4O2 — CID 129458544

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 129458544) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

• Compound Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
• PubChem CID: 129458544
• Molecular Formula: C28H31FN4O2
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.24
• IUPAC Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
• SMILES: Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC4(CC3)CO[C@@H](Cc3cccc(F)c3)C4)c2)n1
• InChI: InChI=1S/C28H31FN4O2/c1-19-13-20(2)31-27(30-19)32-24-8-4-6-22(16-24)26(34)33-11-9-28(10-12-33)17-25(35-18-28)15-21-5-3-7-23(29)14-21/h3-8,13-14,16,25H,9-12,15,17-18H2,1-2H3,(H,30,31,32)/t25-/m0/s1
• InChIKey: UGTPPVIORUCHHE-VWLOTQADSA-N
• XLogP: 5.23
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?

The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 129458544) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?

The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC4(CC3)CO[C@@H](Cc3cccc(F)c3)C4)c2)n1.

What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?

The InChIKey is UGTPPVIORUCHHE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-19-13-20(2)31-27(30-19)32-24-8-4-6-22(16-24)26(34)33-11-9-28(10-12-33)17-25(35-18-28)15-21-5-3-7-23(29)14-21/h3-8,13-14,16,25H,9-12,15,17-18H2,1-2H3,(H,30,31,32)/t25-/m0/s1.

What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 129458544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).