2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C19H21F2N7S — CID 176723487

About 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723487) has the molecular formula C19H21F2N7S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723487
• Molecular Formula: C19H21F2N7S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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)(N4CC5(C4)CC5(F)F)C3)n2)sn1
• InChI: InChI=1S/C19H21F2N7S/c1-12-6-23-16(24-14-5-13(2)26-29-14)25-15(12)27-10-18(11-27,3-4-22)28-8-17(9-28)7-19(17,20)21/h5-6H,3,7-11H2,1-2H3,(H,23,24,25)
• InChIKey: QCJDSQYSJOTCFB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723487) is 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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-5-azaspiro[2.3]hexan-5-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-5-azaspiro[2.3]hexan-5-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)(N4CC5(C4)CC5(F)F)C3)n2)sn1.

What is the InChIKey of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is QCJDSQYSJOTCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7S/c1-12-6-23-16(24-14-5-13(2)26-29-14)25-15(12)27-10-18(11-27,3-4-22)28-8-17(9-28)7-19(17,20)21/h5-6H,3,7-11H2,1-2H3,(H,23,24,25).

What are the key properties of 2-[3-(2,2-difluoro-5-azaspiro[2.3]hexan-5-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-5-azaspiro[2.3]hexan-5-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 417.49 g/mol, XLogP of 3.11, 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-5-azaspiro[2.3]hexan-5-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 176723487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).