2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H28F2N8 — CID 176723467

About 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723467) has the molecular formula C21H28F2N8 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723467
• Molecular Formula: C21H28F2N8
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.24
• IUPAC Name: 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@@H]2CCCC(F)(F)C2)C1
• InChI: InChI=1S/C21H28F2N8/c1-15-9-25-19(28-17-11-27-30(2)12-17)29-18(15)31-13-20(14-31,6-7-24)26-10-16-4-3-5-21(22,23)8-16/h9,11-12,16,26H,3-6,8,10,13-14H2,1-2H3,(H,25,28,29)/t16-/m1/s1
• InChIKey: PXUPQJKTEDAARZ-MRXNPFEDSA-N
• XLogP: 3.15
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723467) is 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@@H]2CCCC(F)(F)C2)C1.

What is the InChIKey of 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is PXUPQJKTEDAARZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28F2N8/c1-15-9-25-19(28-17-11-27-30(2)12-17)29-18(15)31-13-20(14-31,6-7-24)26-10-16-4-3-5-21(22,23)8-16/h9,11-12,16,26H,3-6,8,10,13-14H2,1-2H3,(H,25,28,29)/t16-/m1/s1.

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

2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1R)-3,3-difluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).