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

C22H22FN7O2S2 — CID 169073868

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

4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 169073868) has the molecular formula C22H22FN7O2S2 and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 169073868
• Molecular Formula: C22H22FN7O2S2
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.13
• IUPAC Name: 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: COOSN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
• InChI: InChI=1S/C22H22FN7O2S2/c1-31-32-34-30-8-6-29(7-9-30)13-15-2-5-20(24-11-15)27-22-25-12-17(23)21(28-22)16-3-4-18-19(10-16)33-14-26-18/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,27,28)
• InChIKey: UMRHEBGPWPQSIH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 169073868) is 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

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

The canonical SMILES for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is COOSN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1.

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

The InChIKey is UMRHEBGPWPQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S2/c1-31-32-34-30-8-6-29(7-9-30)13-15-2-5-20(24-11-15)27-22-25-12-17(23)21(28-22)16-3-4-18-19(10-16)33-14-26-18/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,27,28).

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

4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 169073868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).