1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate

C25H36N5O4S- — CID 174713425

About 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate

1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate (PubChem CID 174713425) has the molecular formula C25H36N5O4S- and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate.

Molecular Properties

• Compound Name: 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
• PubChem CID: 174713425
• Molecular Formula: C25H36N5O4S-
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.25
• IUPAC Name: 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
• SMILES: CC(Cc1ccc(Nc2cc(N(C)CC3CCN(OC(=O)C(C)(C)C)CC3)ncn2)cc1)S(=O)[O-]
• InChI: InChI=1S/C25H37N5O4S/c1-18(35(32)33)14-19-6-8-21(9-7-19)28-22-15-23(27-17-26-22)29(5)16-20-10-12-30(13-11-20)34-24(31)25(2,3)4/h6-9,15,17-18,20H,10-14,16H2,1-5H3,(H,32,33)(H,26,27,28)/p-1
• InChIKey: MFCZGZQFZWATTE-UHFFFAOYSA-M
• XLogP: 3.68
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?

The IUPAC name of 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate (CID 174713425) is 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate.

What is the SMILES notation for 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?

The canonical SMILES for 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate is CC(Cc1ccc(Nc2cc(N(C)CC3CCN(OC(=O)C(C)(C)C)CC3)ncn2)cc1)S(=O)[O-].

What is the InChIKey of 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?

The InChIKey is MFCZGZQFZWATTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H37N5O4S/c1-18(35(32)33)14-19-6-8-21(9-7-19)28-22-15-23(27-17-26-22)29(5)16-20-10-12-30(13-11-20)34-24(31)25(2,3)4/h6-9,15,17-18,20H,10-14,16H2,1-5H3,(H,32,33)(H,26,27,28)/p-1.

What are the key properties of 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?

1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate has a molecular weight of 502.66 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate is sourced from PubChem (CID 174713425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).