4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C24H24Cl2N8O5S — CID 174288995

About 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 174288995) has the molecular formula C24H24Cl2N8O5S and a molecular weight of 607.48 g/mol. Its IUPAC name is 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 174288995
• Molecular Formula: C24H24Cl2N8O5S
• Molecular Weight: 607.48 g/mol
• Exact Mass: 606.10
• IUPAC Name: 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• SMILES: Cc1nc(NCCNS(C)(=O)=O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccncc2C(=O)O)n1
• InChI: InChI=1S/C24H24Cl2N8O5S/c1-13-32-22(28-7-8-31-40(2,37)38)21(23(33-13)34-18-5-6-27-10-16(18)24(35)36)30-12-20-29-11-19(39-20)15-9-14(25)3-4-17(15)26/h3-6,9-11,30-31H,7-8,12H2,1-2H3,(H,35,36)(H2,27,28,32,33,34)
• InChIKey: VQBDVZCCOVACAA-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 184.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 174288995) is 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid is Cc1nc(NCCNS(C)(=O)=O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccncc2C(=O)O)n1.

What is the InChIKey of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is VQBDVZCCOVACAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N8O5S/c1-13-32-22(28-7-8-31-40(2,37)38)21(23(33-13)34-18-5-6-27-10-16(18)24(35)36)30-12-20-29-11-19(39-20)15-9-14(25)3-4-17(15)26/h3-6,9-11,30-31H,7-8,12H2,1-2H3,(H,35,36)(H2,27,28,32,33,34).

What are the key properties of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 607.48 g/mol, XLogP of 4.16, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174288995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).