5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide

C28H31ClN6O6S — CID 59764408

About 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide

5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide (PubChem CID 59764408) has the molecular formula C28H31ClN6O6S and a molecular weight of 615.11 g/mol. Its IUPAC name is 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide
• PubChem CID: 59764408
• Molecular Formula: C28H31ClN6O6S
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.17
• IUPAC Name: 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide
• SMILES: CONC(=O)c1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(C)C)cc2C)on1
• InChI: InChI=1S/C28H31ClN6O6S/c1-15(2)40-24-11-17(5)18(23-13-22(34-41-23)27(36)35-39-6)12-21(24)32-28-30-14-19(29)26(33-28)31-20-9-7-8-10-25(20)42(37,38)16(3)4/h7-16H,1-6H3,(H,35,36)(H2,30,31,32,33)
• InChIKey: UGWNKXGIGXUOGI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 157.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide (CID 59764408) is 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide is CONC(=O)c1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(C)C)cc2C)on1.

What is the InChIKey of 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide?

The InChIKey is UGWNKXGIGXUOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O6S/c1-15(2)40-24-11-17(5)18(23-13-22(34-41-23)27(36)35-39-6)12-21(24)32-28-30-14-19(29)26(33-28)31-20-9-7-8-10-25(20)42(37,38)16(3)4/h7-16H,1-6H3,(H,35,36)(H2,30,31,32,33).

What are the key properties of 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide?

5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide has a molecular weight of 615.11 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 59764408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).