3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile

C25H30FN7O — CID 155203561

About 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile

3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile (PubChem CID 155203561) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile
• PubChem CID: 155203561
• Molecular Formula: C25H30FN7O
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.25
• IUPAC Name: 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile
• SMILES: Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1
• InChI: InChI=1S/C25H30FN7O/c1-17-12-28-24(30-19-13-29-33(14-19)20-7-9-32(4)10-8-20)31-23(17)18-5-6-22(21(26)11-18)34-16-25(2,3)15-27/h5-6,11-14,20H,7-10,16H2,1-4H3,(H,28,30,31)
• InChIKey: XXTSEXVPCYNBBM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 91.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

The IUPAC name of 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile (CID 155203561) is 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile.

What is the SMILES notation for 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

The canonical SMILES for 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile is Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1.

What is the InChIKey of 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

The InChIKey is XXTSEXVPCYNBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O/c1-17-12-28-24(30-19-13-29-33(14-19)20-7-9-32(4)10-8-20)31-23(17)18-5-6-22(21(26)11-18)34-16-25(2,3)15-27/h5-6,11-14,20H,7-10,16H2,1-4H3,(H,28,30,31).

What are the key properties of 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile?

3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile has a molecular weight of 463.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 155203561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).