4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen

C29H38F4N8O2S — CID 156638634

About 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen

4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen (PubChem CID 156638634) has the molecular formula C29H38F4N8O2S and a molecular weight of 638.74 g/mol. Its IUPAC name is 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen
• PubChem CID: 156638634
• Molecular Formula: C29H38F4N8O2S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.28
• IUPAC Name: 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen
• SMILES: Cc1nc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1-c1ccc(N2CC3(CCN(C)CC3)C2)cc1F.[H][H]
• InChI: InChI=1S/C29H36F4N8O2S.H2/c1-19-35-24(16-41(19)25-5-4-21(14-23(25)30)39-17-28(18-39)8-12-38(2)13-9-28)26-22(29(31,32)33)15-34-27(37-26)36-20-6-10-40(11-7-20)44(3,42)43;/h4-5,14-16,20H,6-13,17-18H2,1-3H3,(H,34,36,37);1H
• InChIKey: HUNXIVSSSYNVSX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen?

The IUPAC name of 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen (CID 156638634) is 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen.

What is the SMILES notation for 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen?

The canonical SMILES for 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen is Cc1nc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1-c1ccc(N2CC3(CCN(C)CC3)C2)cc1F.[H][H].

What is the InChIKey of 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen?

The InChIKey is HUNXIVSSSYNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4N8O2S.H2/c1-19-35-24(16-41(19)25-5-4-21(14-23(25)30)39-17-28(18-39)8-12-38(2)13-9-28)26-22(29(31,32)33)15-34-27(37-26)36-20-6-10-40(11-7-20)44(3,42)43;/h4-5,14-16,20H,6-13,17-18H2,1-3H3,(H,34,36,37);1H.

What are the key properties of 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen?

4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen has a molecular weight of 638.74 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-fluoro-4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)phenyl]-2-methylimidazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;molecular hydrogen is sourced from PubChem (CID 156638634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).