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]piperidine-1-carboxylate

C25H35F2N7O3S — CID 176723641

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]piperidine-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]piperidine-1-carboxylate (PubChem CID 176723641) has the molecular formula C25H35F2N7O3S and a molecular weight of 551.66 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]piperidine-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]piperidine-1-carboxylate
• PubChem CID: 176723641
• Molecular Formula: C25H35F2N7O3S
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.25
• 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]piperidine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CCN(C(=O)OC(C)(C)C)CC4(F)F)C3)n2)sn1
• InChI: InChI=1S/C25H35F2N7O3S/c1-15-10-28-21(30-18-9-16(2)32-38-18)31-19(15)34-12-24(6,13-34)11-29-20(35)17-7-8-33(14-25(17,26)27)22(36)37-23(3,4)5/h9-10,17H,7-8,11-14H2,1-6H3,(H,29,35)(H,28,30,31)
• InChIKey: YWFSJOUQKUZNEG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.13
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]piperidine-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]piperidine-1-carboxylate (CID 176723641) 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]piperidine-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]piperidine-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]piperidine-1-carboxylate is Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CCN(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]piperidine-1-carboxylate?

The InChIKey is YWFSJOUQKUZNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N7O3S/c1-15-10-28-21(30-18-9-16(2)32-38-18)31-19(15)34-12-24(6,13-34)11-29-20(35)17-7-8-33(14-25(17,26)27)22(36)37-23(3,4)5/h9-10,17H,7-8,11-14H2,1-6H3,(H,29,35)(H,28,30,31).

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]piperidine-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]piperidine-1-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 4.13, 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]piperidine-1-carboxylate is sourced from PubChem (CID 176723641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).