2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C22H31FN8S — CID 175664500

About 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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-fluoro-2-methylpropyl)piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664500) has the molecular formula C22H31FN8S and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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-fluoro-2-methylpropyl)piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 175664500
• Molecular Formula: C22H31FN8S
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.24
• IUPAC Name: 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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)(N4CCN(CC(C)(C)F)CC4)C3)n2)sn1
• InChI: InChI=1S/C22H31FN8S/c1-16-12-25-20(26-18-11-17(2)28-32-18)27-19(16)30-14-22(15-30,5-6-24)31-9-7-29(8-10-31)13-21(3,4)23/h11-12H,5,7-10,13-15H2,1-4H3,(H,25,26,27)
• InChIKey: ZYKJVHKNGXFOAK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 84.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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-fluoro-2-methylpropyl)piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664500) is 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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-fluoro-2-methylpropyl)piperazin-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-fluoro-2-methylpropyl)piperazin-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)(N4CCN(CC(C)(C)F)CC4)C3)n2)sn1.

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

The InChIKey is ZYKJVHKNGXFOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN8S/c1-16-12-25-20(26-18-11-17(2)28-32-18)27-19(16)30-14-22(15-30,5-6-24)31-9-7-29(8-10-31)13-21(3,4)23/h11-12H,5,7-10,13-15H2,1-4H3,(H,25,26,27).

What are the key properties of 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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-fluoro-2-methylpropyl)piperazin-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 458.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-fluoro-2-methylpropyl)piperazin-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 175664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).