[4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid

C24H19N5O3S2 — CID 166061008

About [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid

[4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (PubChem CID 166061008) has the molecular formula C24H19N5O3S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
• PubChem CID: 166061008
• Molecular Formula: C24H19N5O3S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.09
• IUPAC Name: [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
• SMILES: O=S(=O)(O)Nc1ccc(CNc2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C24H19N5O3S2/c30-34(31,32)29-18-11-9-16(10-12-18)14-26-23-21-19(17-6-2-1-3-7-17)15-33-24(21)28-22(27-23)20-8-4-5-13-25-20/h1-13,15,29H,14H2,(H,26,27,28)(H,30,31,32)
• InChIKey: ZUQSEHFFLAVWOS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?

The IUPAC name of [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (CID 166061008) is [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(CNc2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)cc1.

What is the InChIKey of [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?

The InChIKey is ZUQSEHFFLAVWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S2/c30-34(31,32)29-18-11-9-16(10-12-18)14-26-23-21-19(17-6-2-1-3-7-17)15-33-24(21)28-22(27-23)20-8-4-5-13-25-20/h1-13,15,29H,14H2,(H,26,27,28)(H,30,31,32).

What are the key properties of [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?

[4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid has a molecular weight of 489.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166061008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).