5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H31F3N6O3 — CID 138562139

About 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562139) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 138562139
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C29H31F3N6O3/c1-39-28-23(19-6-10-38(11-7-19)17-29(30,31)32)3-5-26(37-28)36-27-15-24(34-18-35-27)20-2-4-25(21(14-20)16-33)41-22-8-12-40-13-9-22/h2-5,14-15,18-19,22H,6-13,17H2,1H3,(H,34,35,36,37)
• InChIKey: HDPFOBSEWXADBZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 105.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562139) is 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is HDPFOBSEWXADBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-39-28-23(19-6-10-38(11-7-19)17-29(30,31)32)3-5-26(37-28)36-27-15-24(34-18-35-27)20-2-4-25(21(14-20)16-33)41-22-8-12-40-13-9-22/h2-5,14-15,18-19,22H,6-13,17H2,1H3,(H,34,35,36,37).

What are the key properties of 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 568.60 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).