2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H25F2N7S — CID 175664466

About 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664466) has the molecular formula C21H25F2N7S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 175664466
• Molecular Formula: C21H25F2N7S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC5(CC4)CC5(F)F)C3)n2)sn1
• InChI: InChI=1S/C21H25F2N7S/c1-14-10-25-18(26-16-9-15(2)28-31-16)27-17(14)29-12-20(13-29,3-6-24)30-7-4-19(5-8-30)11-21(19,22)23/h9-10H,3-5,7-8,11-13H2,1-2H3,(H,25,26,27)
• InChIKey: VGKUIZKLRWNKOP-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664466) is 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC5(CC4)CC5(F)F)C3)n2)sn1.

What is the InChIKey of 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is VGKUIZKLRWNKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7S/c1-14-10-25-18(26-16-9-15(2)28-31-16)27-17(14)29-12-20(13-29,3-6-24)30-7-4-19(5-8-30)11-21(19,22)23/h9-10H,3-5,7-8,11-13H2,1-2H3,(H,25,26,27).

What are the key properties of 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 445.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 175664466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).