5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide

C28H31ClN6O4S2 — CID 25160674

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide (PubChem CID 25160674) has the molecular formula C28H31ClN6O4S2 and a molecular weight of 615.18 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide
• PubChem CID: 25160674
• Molecular Formula: C28H31ClN6O4S2
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.15
• IUPAC Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide
• SMILES: CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1cnc(C)s1
• InChI: InChI=1S/C28H31ClN6O4S2/c1-15(2)39-23-12-18(24-14-31-17(5)40-24)19(27(36)30-6)11-22(23)34-28-32-13-20(29)26(35-28)33-21-9-7-8-10-25(21)41(37,38)16(3)4/h7-16H,1-6H3,(H,30,36)(H2,32,33,34,35)
• InChIKey: VFJVQJWVWORLBB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide (CID 25160674) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide.

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

The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1cnc(C)s1.

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

The InChIKey is VFJVQJWVWORLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4S2/c1-15(2)39-23-12-18(24-14-31-17(5)40-24)19(27(36)30-6)11-22(23)34-28-32-13-20(29)26(35-28)33-21-9-7-8-10-25(21)41(37,38)16(3)4/h7-16H,1-6H3,(H,30,36)(H2,32,33,34,35).

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

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide has a molecular weight of 615.18 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(2-methyl-1,3-thiazol-5-yl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 25160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).