tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C24H33F2N7O3S — CID 176723608

About tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176723608) has the molecular formula C24H33F2N7O3S and a molecular weight of 537.64 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 176723608
• Molecular Formula: C24H33F2N7O3S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.23
• IUPAC Name: tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CN(C(=O)OC(C)(C)C)CC4(F)F)C3)n2)sn1
• InChI: InChI=1S/C24H33F2N7O3S/c1-14-8-27-20(29-17-7-15(2)31-37-17)30-18(14)33-11-23(6,12-33)10-28-19(34)16-9-32(13-24(16,25)26)21(35)36-22(3,4)5/h7-8,16H,9-13H2,1-6H3,(H,28,34)(H,27,29,30)
• InChIKey: OCXIIXDPZRVOLK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 176723608) is tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CN(C(=O)OC(C)(C)C)CC4(F)F)C3)n2)sn1.

What is the InChIKey of tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is OCXIIXDPZRVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N7O3S/c1-14-8-27-20(29-17-7-15(2)31-37-17)30-18(14)33-11-23(6,12-33)10-28-19(34)16-9-32(13-24(16,25)26)21(35)36-22(3,4)5/h7-8,16H,9-13H2,1-6H3,(H,28,34)(H,27,29,30).

What are the key properties of tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176723608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).