4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol

C26H23N5S2 — CID 87075263

About 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol

4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol (PubChem CID 87075263) has the molecular formula C26H23N5S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol.

Molecular Properties

• Compound Name: 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol
• PubChem CID: 87075263
• Molecular Formula: C26H23N5S2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.14
• IUPAC Name: 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol
• SMILES: Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc(S)cc4C)n3)sc2c1
• InChI: InChI=1S/C26H23N5S2/c1-16-8-10-22-23(12-16)33-26(29-22)31-24-15-19(14-18-6-4-3-5-7-18)27-25(30-24)28-21-11-9-20(32)13-17(21)2/h3-13,15,32H,14H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: KFPUIUUOAMFQQH-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 62.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol?

The IUPAC name of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol (CID 87075263) is 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol.

What is the SMILES notation for 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol?

The canonical SMILES for 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol is Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(Nc4ccc(S)cc4C)n3)sc2c1.

What is the InChIKey of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol?

The InChIKey is KFPUIUUOAMFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5S2/c1-16-8-10-22-23(12-16)33-26(29-22)31-24-15-19(14-18-6-4-3-5-7-18)27-25(30-24)28-21-11-9-20(32)13-17(21)2/h3-13,15,32H,14H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol?

4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol has a molecular weight of 469.64 g/mol, XLogP of 7.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol is sourced from PubChem (CID 87075263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).