2-[3-[4-(2,2-difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H27F2N7S — CID 175664464

About 2-[3-[4-(2,2-difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(2,2-difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664464) has the molecular formula C21H27F2N7S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[3-[4-(2,2-difluoroethyl)piperidin-1-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-[4-(2,2-difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 175664464
• Molecular Formula: C21H27F2N7S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-[3-[4-(2,2-difluoroethyl)piperidin-1-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)(N4CCC(CC(F)F)CC4)C3)n2)sn1
• InChI: InChI=1S/C21H27F2N7S/c1-14-11-25-20(26-18-9-15(2)28-31-18)27-19(14)29-12-21(13-29,5-6-24)30-7-3-16(4-8-30)10-17(22)23/h9,11,16-17H,3-5,7-8,10,12-13H2,1-2H3,(H,25,26,27)
• InChIKey: TZTQQYYUJCGZBL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,2-difluoroethyl)piperidin-1-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-[4-(2,2-difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664464) is 2-[3-[4-(2,2-difluoroethyl)piperidin-1-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-[4-(2,2-difluoroethyl)piperidin-1-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-[4-(2,2-difluoroethyl)piperidin-1-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)(N4CCC(CC(F)F)CC4)C3)n2)sn1.

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

The InChIKey is TZTQQYYUJCGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N7S/c1-14-11-25-20(26-18-9-15(2)28-31-18)27-19(14)29-12-21(13-29,5-6-24)30-7-3-16(4-8-30)10-17(22)23/h9,11,16-17H,3-5,7-8,10,12-13H2,1-2H3,(H,25,26,27).

What are the key properties of 2-[3-[4-(2,2-difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-(2,2-difluoroethyl)piperidin-1-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 447.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,2-difluoroethyl)piperidin-1-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 175664464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).