4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid

C22H25N7O6S2 — CID 141349257

About 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid

4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid (PubChem CID 141349257) has the molecular formula C22H25N7O6S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid
• PubChem CID: 141349257
• Molecular Formula: C22H25N7O6S2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid
• SMILES: CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(=O)(=O)O)cc3)cc(N3CCNC(=O)C3)n2)nc1C
• InChI: InChI=1S/C22H25N7O6S2/c1-3-35-20(31)19-13(2)25-22(36-19)28-21-26-16(10-17(27-21)29-9-8-23-18(30)12-29)24-11-14-4-6-15(7-5-14)37(32,33)34/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,23,30)(H,32,33,34)(H2,24,25,26,27,28)
• InChIKey: HBYPBRJFWXOJIT-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid?

The IUPAC name of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid (CID 141349257) is 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid.

What is the SMILES notation for 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid?

The canonical SMILES for 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(=O)(=O)O)cc3)cc(N3CCNC(=O)C3)n2)nc1C.

What is the InChIKey of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid?

The InChIKey is HBYPBRJFWXOJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O6S2/c1-3-35-20(31)19-13(2)25-22(36-19)28-21-26-16(10-17(27-21)29-9-8-23-18(30)12-29)24-11-14-4-6-15(7-5-14)37(32,33)34/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,23,30)(H,32,33,34)(H2,24,25,26,27,28).

What are the key properties of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid?

4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid has a molecular weight of 547.62 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 141349257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).