2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile

C57H75N13O5 — CID 167541687

About 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile

2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile (PubChem CID 167541687) has the molecular formula C57H75N13O5 and a molecular weight of 1022.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile
• PubChem CID: 167541687
• Molecular Formula: C57H75N13O5
• Molecular Weight: 1022.31 g/mol
• Exact Mass: 1021.60
• IUPAC Name: 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile
• SMILES: CC(C)C(C)(C)C#N.CC(O)C(C)(C)C#N.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OC(C)C(C)(C)C#N)cc1
• InChI: InChI=1S/C25H30N6O2.C19H21N5O2.C7H13N.C6H11NO/c1-17-13-27-24(29-20-14-28-31(15-20)21-9-11-32-12-10-21)30-23(17)19-5-7-22(8-6-19)33-18(2)25(3,4)16-26;1-13-10-20-19(23-18(13)14-2-4-17(25)5-3-14)22-15-11-21-24(12-15)16-6-8-26-9-7-16;1-6(2)7(3,4)5-8;1-5(8)6(2,3)4-7/h5-8,13-15,18,21H,9-12H2,1-4H3,(H,27,29,30);2-5,10-12,16,25H,6-9H2,1H3,(H,20,22,23);6H,1-4H3;5,8H,1-3H3
• InChIKey: BGVKSVKBRWFAOC-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 250.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.31
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile?

The IUPAC name of 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile (CID 167541687) is 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile.

What is the SMILES notation for 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile?

The canonical SMILES for 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile is CC(C)C(C)(C)C#N.CC(O)C(C)(C)C#N.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OC(C)C(C)(C)C#N)cc1.

What is the InChIKey of 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile?

The InChIKey is BGVKSVKBRWFAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2.C19H21N5O2.C7H13N.C6H11NO/c1-17-13-27-24(29-20-14-28-31(15-20)21-9-11-32-12-10-21)30-23(17)19-5-7-22(8-6-19)33-18(2)25(3,4)16-26;1-13-10-20-19(23-18(13)14-2-4-17(25)5-3-14)22-15-11-21-24(12-15)16-6-8-26-9-7-16;1-6(2)7(3,4)5-8;1-5(8)6(2,3)4-7/h5-8,13-15,18,21H,9-12H2,1-4H3,(H,27,29,30);2-5,10-12,16,25H,6-9H2,1H3,(H,20,22,23);6H,1-4H3;5,8H,1-3H3.

What are the key properties of 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile?

2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile has a molecular weight of 1022.31 g/mol, XLogP of 11.62, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]butanenitrile;3-hydroxy-2,2-dimethylbutanenitrile;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;2,2,3-trimethylbutanenitrile is sourced from PubChem (CID 167541687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).