2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid

C25H25ClN4O2S2 — CID 72735055

About 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735055) has the molecular formula C25H25ClN4O2S2 and a molecular weight of 513.09 g/mol. Its IUPAC name is 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
• PubChem CID: 72735055
• Molecular Formula: C25H25ClN4O2S2
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.11
• IUPAC Name: 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
• SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3cccc4ccccc34)cs2)n1)C(=O)O
• InChI: InChI=1S/C25H25ClN4O2S2/c1-2-3-4-5-13-20(23(31)32)34-25-28-21(26)14-22(30-25)29-24-27-19(15-33-24)18-12-8-10-16-9-6-7-11-17(16)18/h6-12,14-15,20H,2-5,13H2,1H3,(H,31,32)(H,27,28,29,30)
• InChIKey: VNMVPMVXDBGNOH-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?

The IUPAC name of 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735055) is 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid.

What is the SMILES notation for 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?

The canonical SMILES for 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3cccc4ccccc34)cs2)n1)C(=O)O.

What is the InChIKey of 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?

The InChIKey is VNMVPMVXDBGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S2/c1-2-3-4-5-13-20(23(31)32)34-25-28-21(26)14-22(30-25)29-24-27-19(15-33-24)18-12-8-10-16-9-6-7-11-17(16)18/h6-12,14-15,20H,2-5,13H2,1H3,(H,31,32)(H,27,28,29,30).

What are the key properties of 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid?

2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 513.09 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).