2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H29FN8 — CID 176723757

About 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723757) has the molecular formula C21H29FN8 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723757
• Molecular Formula: C21H29FN8
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.25
• IUPAC Name: 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC(CCF)CC2)C1
• InChI: InChI=1S/C21H29FN8/c1-16-11-24-20(26-18-12-25-28(2)13-18)27-19(16)29-14-21(15-29,6-8-23)30-9-4-17(3-7-22)5-10-30/h11-13,17H,3-7,9-10,14-15H2,1-2H3,(H,24,26,27)
• InChIKey: UBIJCANCOQPHLP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 85.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723757) is 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC(CCF)CC2)C1.

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

The InChIKey is UBIJCANCOQPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN8/c1-16-11-24-20(26-18-12-25-28(2)13-18)27-19(16)29-14-21(15-29,6-8-23)30-9-4-17(3-7-22)5-10-30/h11-13,17H,3-7,9-10,14-15H2,1-2H3,(H,24,26,27).

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

2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 412.52 g/mol, XLogP of 2.81, 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-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).