tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C28H35N7O4S — CID 86674326

About tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 86674326) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 86674326
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: Cc1cc(Nc2nccc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
• InChI: InChI=1S/C28H35N7O4S/c1-18-12-19(22-15-31-26(40-22)34-10-5-8-29-23(36)17-34)14-20(13-18)32-25-30-9-6-24(33-25)38-21-7-11-35(16-21)27(37)39-28(2,3)4/h6,9,12-15,21H,5,7-8,10-11,16-17H2,1-4H3,(H,29,36)(H,30,32,33)/t21-/m1/s1
• InChIKey: CXIMQMBHIIJVQU-OAQYLSRUSA-N
• XLogP: 4.37
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 86674326) is tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is Cc1cc(Nc2nccc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1.

What is the InChIKey of tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is CXIMQMBHIIJVQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-18-12-19(22-15-31-26(40-22)34-10-5-8-29-23(36)17-34)14-20(13-18)32-25-30-9-6-24(33-25)38-21-7-11-35(16-21)27(37)39-28(2,3)4/h6,9,12-15,21H,5,7-8,10-11,16-17H2,1-4H3,(H,29,36)(H,30,32,33)/t21-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 565.70 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86674326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).