benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate

C28H27ClN6O3S — CID 126961598

About benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate

benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 126961598) has the molecular formula C28H27ClN6O3S and a molecular weight of 563.08 g/mol. Its IUPAC name is benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 126961598
• Molecular Formula: C28H27ClN6O3S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.16
• IUPAC Name: benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(C2CCN(C(=O)OCc3ccccc3)C2)n1
• InChI: InChI=1S/C28H27ClN6O3S/c1-17-7-6-10-21(29)25(17)34-26(36)23-14-30-27(39-23)33-24-13-22(31-18(2)32-24)20-11-12-35(15-20)28(37)38-16-19-8-4-3-5-9-19/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,34,36)(H,30,31,32,33)
• InChIKey: RZOMPFGUSZPJBC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 126961598) is benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(C2CCN(C(=O)OCc3ccccc3)C2)n1.

What is the InChIKey of benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?

The InChIKey is RZOMPFGUSZPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3S/c1-17-7-6-10-21(29)25(17)34-26(36)23-14-30-27(39-23)33-24-13-22(31-18(2)32-24)20-11-12-35(15-20)28(37)38-16-19-8-4-3-5-9-19/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,34,36)(H,30,31,32,33).

What are the key properties of benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate?

benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 563.08 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126961598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).