6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine

C24H27FN8O2S2 — CID 169073884

About 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine

6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine (PubChem CID 169073884) has the molecular formula C24H27FN8O2S2 and a molecular weight of 542.67 g/mol. Its IUPAC name is 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
• PubChem CID: 169073884
• Molecular Formula: C24H27FN8O2S2
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.17
• IUPAC Name: 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
• SMILES: COOSN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C24H27FN8O2S2/c1-31(2)24-28-19-6-5-17(12-20(19)36-24)22-18(25)14-27-23(30-22)29-21-7-4-16(13-26-21)15-32-8-10-33(11-9-32)37-35-34-3/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,27,29,30)
• InChIKey: CWJYPTXNZHHIRN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?

The IUPAC name of 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine (CID 169073884) is 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine is COOSN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1.

What is the InChIKey of 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?

The InChIKey is CWJYPTXNZHHIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2S2/c1-31(2)24-28-19-6-5-17(12-20(19)36-24)22-18(25)14-27-23(30-22)29-21-7-4-16(13-26-21)15-32-8-10-33(11-9-32)37-35-34-3/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,27,29,30).

What are the key properties of 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?

6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine has a molecular weight of 542.67 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169073884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).