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

C22H27F2N7S — CID 175664484

About 2-[3-[4-(2,2-difluorocyclopropyl)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-difluorocyclopropyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664484) has the molecular formula C22H27F2N7S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[3-[4-(2,2-difluorocyclopropyl)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-difluorocyclopropyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 175664484
• Molecular Formula: C22H27F2N7S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2-[3-[4-(2,2-difluorocyclopropyl)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(C5CC5(F)F)CC4)C3)n2)sn1
• InChI: InChI=1S/C22H27F2N7S/c1-14-11-26-20(27-18-9-15(2)29-32-18)28-19(14)30-12-21(13-30,5-6-25)31-7-3-16(4-8-31)17-10-22(17,23)24/h9,11,16-17H,3-5,7-8,10,12-13H2,1-2H3,(H,26,27,28)
• InChIKey: AJUYQFAMLSEKLJ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
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-difluorocyclopropyl)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-difluorocyclopropyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664484) is 2-[3-[4-(2,2-difluorocyclopropyl)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-difluorocyclopropyl)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-difluorocyclopropyl)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(C5CC5(F)F)CC4)C3)n2)sn1.

What is the InChIKey of 2-[3-[4-(2,2-difluorocyclopropyl)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 AJUYQFAMLSEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7S/c1-14-11-26-20(27-18-9-15(2)29-32-18)28-19(14)30-12-21(13-30,5-6-25)31-7-3-16(4-8-31)17-10-22(17,23)24/h9,11,16-17H,3-5,7-8,10,12-13H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[3-[4-(2,2-difluorocyclopropyl)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-difluorocyclopropyl)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 459.57 g/mol, XLogP of 4.13, 6 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-difluorocyclopropyl)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 175664484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).